Abstract
The title compound, C26H20O2, has long been known, but was not structurally characterized until now. It adopts the Z conformation and the atoms comprising the ester linkage are essentially coplanar (r.m.s. deviation of 0.0234 Å). The acyl C—O bond length of 1.470 (2) Å falls within the normal range seen for esters of tertiary alcohols and is below the value of 1.496 Å found in tri-tert-butylmethyl 4-nitrobenzoate.
Related literature
For related structures of sterically hindered esters, see: phenyl benzoate (Adams & Morsi, 1976 ▶), a 4-substituted tert-butyl benzoate (Fu et al., 2008 ▶), tri-tert-butylmethyl 4-nitrobenzoate (Cheng & Nyburg, 1978 ▶), and for esters of tertiary alcohols, see: Allen & Kirby (1984 ▶); Schweizer & Dunitz (1982 ▶). For the synthesis, see: Blicke (1923 ▶) and for ionic field studies in solutions of the title compound, see: Velazquez et al. (2006 ▶). For additional related references on the calculated absolute structure parameter and the conformations of esters, see: (Flack, 1983 ▶) and Pawar et al. (1998 ▶).
Experimental
Crystal data
C26H20O2
M r = 364.42
Orthorhombic,
a = 8.9512 (4) Å
b = 14.9545 (5) Å
c = 14.4038 (6) Å
V = 1928.10 (13) Å3
Z = 4
Mo Kα radiation
μ = 0.08 mm−1
T = 290 K
0.50 × 0.15 × 0.07 mm
Data collection
Oxford Diffraction Xcalibur diffractometer with an Eos CCD detector
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.959, T max = 0.995
6656 measured reflections
2664 independent reflections
1879 reflections with I > 2σ(I)
R int = 0.022
Refinement
R[F 2 > 2σ(F 2)] = 0.036
wR(F 2) = 0.070
S = 0.91
2664 reflections
254 parameters
1 restraint
H-atom parameters constrained
Δρmax = 0.12 e Å−3
Δρmin = −0.12 e Å−3
Data collection: CrysAlis Pro (Oxford Diffraction, 2009 ▶); cell refinement: CrysAlis Pro; data reduction: CrysAlis Pro; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: publCIF (Westrip, 2009 ▶).
Supplementary Material
Crystal structure: contains datablocks I, global. DOI: 10.1107/S160053680902889X/zs2001sup1.cif
Structure factors: contains datablocks I. DOI: 10.1107/S160053680902889X/zs2001Isup2.hkl
Additional supplementary materials: crystallographic information; 3D view; checkCIF report
Acknowledgments
The authors gratefully acknowledge the National Science Foundation for their generous support (NSF-CAREER grant to RES, CHE-0846680).
supplementary crystallographic information
Comment
In light of our investigations into the use of the title compound as a probe of the ionic fields present in LiClO4-Et2O solutions, (Velazquez et al., 2006), we prepared and crystallized triphenylmethyl benzoate, (I). The title compound adopts the Z-conformation (Pawar et al. 1998) with the C2—C1—O1—C8 dihedral angle being 3.5 (1)° and the phenyl ring exhibiting a slight twist of 17.6 (2)° with respect to the ester group. The atoms comprising the ester linkage, C2, C1, O2, O1 and C8, are essentially coplanar. The acyl C—O bond length of 1.470 (2) Å falls within the normal range as seen for the esters of tertiary alcohols (Allen & Kirby, 1984; Schweizer & Dunitz, 1982) and is well below the value of 1.496 Å in tri-tert-butylmethyl 4-nitrobenzoate (Cheng & Nyburg, 1978). The C1—O1—C8 bond angle is 120.50 (13)°, midway between the 118.3° observed in phenyl benzoate (Adams & Morsi, 1976) and the 122.9° seen in a 4-substituted tert-butyl benzoate (Fu et al. 2008), and is consistent with those noted for the esters of tertiary alcohols (Schweizer & Dunitz, 1982).
Experimental
The title compound was synthesized by reacting trityl chloride with silver benzoate in dry benzene as outlined in the literature (Blicke, 1923). Crystals were grown by slow evaporation from benzene at 298 K. m.p. 442.5–444.15 K.
Refinement
H-atoms were placed in calculated positions and allowed to ride during subsequent refinement, with Uiso(H) = 1.2Ueq(C) and C—H distances of 0.93 Å for all H atoms. The calculated absolute structure parameter (Flack, 1983) and e.s.d. was meaningless with a value of 0.1 (12). For this reason, the Friedel-pair reflections were merged before the final refinement.
Figures
Fig. 1.
The molecular structure of (I), with the atom-numbering scheme. Displacement ellipsoids for non-hydrogen atoms are drawn at the 50% probability level.
Crystal data
| C26H20O2 | Dx = 1.255 Mg m−3 |
| Mr = 364.42 | Melting point = 440.5–444.5 K |
| Orthorhombic, Pna21 | Mo Kα radiation, λ = 0.71073 Å |
| Hall symbol: P 2c -2n | Cell parameters from 2913 reflections |
| a = 8.9512 (4) Å | θ = 3.1–30.4° |
| b = 14.9545 (5) Å | µ = 0.08 mm−1 |
| c = 14.4038 (6) Å | T = 290 K |
| V = 1928.10 (13) Å3 | Prism, colorless |
| Z = 4 | 0.50 × 0.15 × 0.07 mm |
| F(000) = 768 |
Data collection
| Oxford Diffraction Xcalibur diffractometer with an Eos CCD detector | 2664 independent reflections |
| Radiation source: fine-focus sealed tube | 1879 reflections with I > 2σ(I) |
| graphite | Rint = 0.022 |
| Detector resolution: 16.0514 pixels mm-1 | θmax = 30.4°, θmin = 3.6° |
| ω scans | h = −11→6 |
| Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | k = −20→8 |
| Tmin = 0.959, Tmax = 0.995 | l = −14→20 |
| 6656 measured reflections |
Refinement
| Refinement on F2 | Secondary atom site location: none |
| Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
| R[F2 > 2σ(F2)] = 0.036 | H-atom parameters constrained |
| wR(F2) = 0.070 | w = 1/[σ2(Fo2) + (0.0394P)2] where P = (Fo2 + 2Fc2)/3 |
| S = 0.91 | (Δ/σ)max < 0.001 |
| 2664 reflections | Δρmax = 0.12 e Å−3 |
| 254 parameters | Δρmin = −0.12 e Å−3 |
| 1 restraint | Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
| Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0067 (13) |
Special details
| Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
| Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2)
| x | y | z | Uiso*/Ueq | ||
| O1 | 0.09567 (13) | 0.02387 (8) | 0.19684 (8) | 0.0377 (3) | |
| O2 | 0.27149 (15) | −0.04826 (9) | 0.28069 (10) | 0.0513 (3) | |
| C1 | 0.23123 (18) | −0.01384 (11) | 0.20970 (13) | 0.0364 (4) | |
| C2 | 0.3253 (2) | −0.00547 (11) | 0.12520 (13) | 0.0389 (4) | |
| C3 | 0.2950 (2) | 0.05570 (13) | 0.05580 (13) | 0.0470 (5) | |
| H3 | 0.2109 | 0.0920 | 0.0602 | 0.056* | |
| C4 | 0.3891 (3) | 0.06332 (16) | −0.02053 (15) | 0.0611 (6) | |
| H4 | 0.3684 | 0.1045 | −0.0671 | 0.073* | |
| C5 | 0.5127 (3) | 0.0096 (2) | −0.02643 (17) | 0.0715 (7) | |
| H5 | 0.5764 | 0.0146 | −0.0772 | 0.086* | |
| C6 | 0.5431 (3) | −0.05147 (18) | 0.0419 (2) | 0.0729 (7) | |
| H6 | 0.6267 | −0.0881 | 0.0367 | 0.087* | |
| C7 | 0.4512 (2) | −0.05927 (14) | 0.11823 (16) | 0.0564 (5) | |
| H7 | 0.4734 | −0.1003 | 0.1648 | 0.068* | |
| C8 | −0.01225 (19) | 0.02868 (11) | 0.27363 (12) | 0.0340 (4) | |
| C9 | −0.05440 (19) | −0.06734 (11) | 0.30194 (12) | 0.0352 (4) | |
| C10 | −0.1514 (2) | −0.11564 (12) | 0.24597 (14) | 0.0486 (5) | |
| H10 | −0.1927 | −0.0888 | 0.1937 | 0.058* | |
| C11 | −0.1874 (3) | −0.20348 (13) | 0.26723 (17) | 0.0612 (6) | |
| H11 | −0.2518 | −0.2353 | 0.2288 | 0.073* | |
| C12 | −0.1287 (3) | −0.24365 (13) | 0.34465 (17) | 0.0589 (6) | |
| H12 | −0.1538 | −0.3024 | 0.3591 | 0.071* | |
| C13 | −0.0327 (2) | −0.19667 (12) | 0.40057 (16) | 0.0517 (5) | |
| H13 | 0.0073 | −0.2239 | 0.4530 | 0.062* | |
| C14 | 0.0052 (2) | −0.10936 (12) | 0.37983 (14) | 0.0424 (4) | |
| H14 | 0.0709 | −0.0784 | 0.4182 | 0.051* | |
| C15 | 0.0481 (2) | 0.08856 (11) | 0.35106 (13) | 0.0361 (4) | |
| C16 | 0.1604 (2) | 0.15027 (12) | 0.33333 (15) | 0.0480 (5) | |
| H16 | 0.2058 | 0.1517 | 0.2753 | 0.058* | |
| C17 | 0.2052 (3) | 0.20958 (14) | 0.40161 (19) | 0.0649 (7) | |
| H17 | 0.2819 | 0.2499 | 0.3894 | 0.078* | |
| C18 | 0.1379 (3) | 0.20969 (14) | 0.48721 (18) | 0.0672 (7) | |
| H18 | 0.1681 | 0.2501 | 0.5326 | 0.081* | |
| C19 | 0.0260 (3) | 0.14994 (15) | 0.50529 (16) | 0.0622 (6) | |
| H19 | −0.0203 | 0.1500 | 0.5631 | 0.075* | |
| C20 | −0.0189 (2) | 0.08948 (13) | 0.43834 (13) | 0.0481 (5) | |
| H20 | −0.0947 | 0.0489 | 0.4517 | 0.058* | |
| C21 | −0.14691 (19) | 0.07741 (10) | 0.23019 (12) | 0.0364 (4) | |
| C22 | −0.1388 (2) | 0.12181 (13) | 0.14637 (15) | 0.0545 (5) | |
| H22 | −0.0505 | 0.1205 | 0.1124 | 0.065* | |
| C23 | −0.2611 (3) | 0.16830 (15) | 0.11242 (19) | 0.0677 (7) | |
| H23 | −0.2539 | 0.1981 | 0.0559 | 0.081* | |
| C24 | −0.3917 (2) | 0.17089 (13) | 0.1609 (2) | 0.0619 (6) | |
| H24 | −0.4733 | 0.2022 | 0.1377 | 0.074* | |
| C25 | −0.4017 (2) | 0.12700 (15) | 0.24394 (18) | 0.0601 (6) | |
| H25 | −0.4905 | 0.1284 | 0.2774 | 0.072* | |
| C26 | −0.2805 (2) | 0.08062 (13) | 0.27826 (16) | 0.0512 (5) | |
| H26 | −0.2889 | 0.0510 | 0.3348 | 0.061* |
Atomic displacement parameters (Å2)
| U11 | U22 | U33 | U12 | U13 | U23 | |
| O1 | 0.0315 (6) | 0.0499 (6) | 0.0316 (6) | 0.0018 (5) | 0.0016 (5) | 0.0073 (6) |
| O2 | 0.0433 (7) | 0.0647 (8) | 0.0459 (8) | 0.0086 (6) | −0.0012 (7) | 0.0170 (7) |
| C1 | 0.0318 (9) | 0.0397 (8) | 0.0377 (10) | −0.0005 (7) | 0.0008 (8) | 0.0045 (8) |
| C2 | 0.0331 (9) | 0.0452 (9) | 0.0385 (10) | −0.0048 (8) | −0.0011 (8) | −0.0075 (9) |
| C3 | 0.0390 (11) | 0.0613 (12) | 0.0407 (11) | −0.0085 (9) | −0.0003 (8) | 0.0032 (10) |
| C4 | 0.0582 (15) | 0.0878 (15) | 0.0373 (11) | −0.0193 (12) | 0.0025 (11) | 0.0017 (12) |
| C5 | 0.0568 (15) | 0.109 (2) | 0.0482 (13) | −0.0211 (14) | 0.0167 (12) | −0.0187 (15) |
| C6 | 0.0523 (15) | 0.0930 (18) | 0.0732 (17) | 0.0105 (13) | 0.0152 (13) | −0.0237 (15) |
| C7 | 0.0464 (12) | 0.0656 (12) | 0.0572 (13) | 0.0076 (10) | 0.0028 (11) | −0.0081 (11) |
| C8 | 0.0313 (9) | 0.0397 (9) | 0.0310 (9) | 0.0004 (7) | 0.0020 (7) | 0.0017 (8) |
| C9 | 0.0339 (9) | 0.0363 (8) | 0.0352 (10) | −0.0007 (7) | 0.0051 (8) | −0.0005 (8) |
| C10 | 0.0560 (12) | 0.0483 (10) | 0.0414 (11) | −0.0051 (10) | −0.0024 (9) | −0.0026 (9) |
| C11 | 0.0712 (15) | 0.0511 (12) | 0.0611 (15) | −0.0175 (10) | 0.0012 (12) | −0.0137 (12) |
| C12 | 0.0751 (15) | 0.0384 (10) | 0.0633 (13) | −0.0080 (10) | 0.0131 (12) | 0.0023 (11) |
| C13 | 0.0594 (13) | 0.0429 (10) | 0.0529 (13) | 0.0007 (9) | 0.0052 (10) | 0.0099 (10) |
| C14 | 0.0442 (11) | 0.0415 (9) | 0.0416 (10) | −0.0015 (8) | 0.0012 (8) | 0.0026 (9) |
| C15 | 0.0369 (10) | 0.0333 (8) | 0.0380 (10) | 0.0033 (7) | −0.0080 (8) | 0.0034 (8) |
| C16 | 0.0545 (12) | 0.0409 (9) | 0.0488 (12) | −0.0062 (8) | −0.0097 (10) | 0.0058 (9) |
| C17 | 0.0739 (16) | 0.0410 (10) | 0.0798 (18) | −0.0098 (10) | −0.0277 (14) | 0.0023 (12) |
| C18 | 0.0845 (18) | 0.0490 (11) | 0.0682 (17) | 0.0092 (12) | −0.0348 (14) | −0.0176 (12) |
| C19 | 0.0716 (16) | 0.0685 (15) | 0.0465 (12) | 0.0149 (13) | −0.0105 (11) | −0.0109 (12) |
| C20 | 0.0520 (12) | 0.0501 (11) | 0.0421 (11) | 0.0020 (9) | −0.0028 (9) | −0.0037 (10) |
| C21 | 0.0317 (9) | 0.0365 (8) | 0.0410 (11) | −0.0018 (7) | −0.0039 (8) | −0.0017 (8) |
| C22 | 0.0417 (11) | 0.0644 (11) | 0.0574 (13) | 0.0009 (10) | −0.0059 (10) | 0.0180 (12) |
| C23 | 0.0558 (14) | 0.0701 (13) | 0.0771 (17) | 0.0055 (11) | −0.0182 (13) | 0.0245 (13) |
| C24 | 0.0489 (13) | 0.0501 (11) | 0.0866 (18) | 0.0090 (9) | −0.0288 (13) | −0.0054 (13) |
| C25 | 0.0361 (11) | 0.0703 (13) | 0.0739 (16) | 0.0085 (10) | −0.0039 (11) | −0.0200 (13) |
| C26 | 0.0400 (10) | 0.0628 (12) | 0.0508 (12) | 0.0055 (9) | 0.0001 (10) | −0.0017 (11) |
Geometric parameters (Å, °)
| O1—C1 | 1.351 (2) | C13—C14 | 1.382 (3) |
| O1—C8 | 1.470 (2) | C13—H13 | 0.9300 |
| O2—C1 | 1.200 (2) | C14—H14 | 0.9300 |
| C1—C2 | 1.486 (2) | C15—C16 | 1.389 (3) |
| C2—C3 | 1.382 (3) | C15—C20 | 1.393 (3) |
| C2—C7 | 1.388 (3) | C16—C17 | 1.384 (3) |
| C3—C4 | 1.390 (3) | C16—H16 | 0.9300 |
| C3—H3 | 0.9300 | C17—C18 | 1.373 (4) |
| C4—C5 | 1.370 (4) | C17—H17 | 0.9300 |
| C4—H4 | 0.9300 | C18—C19 | 1.367 (3) |
| C5—C6 | 1.369 (4) | C18—H18 | 0.9300 |
| C5—H5 | 0.9300 | C19—C20 | 1.382 (3) |
| C6—C7 | 1.378 (3) | C19—H19 | 0.9300 |
| C6—H6 | 0.9300 | C20—H20 | 0.9300 |
| C7—H7 | 0.9300 | C21—C22 | 1.380 (3) |
| C8—C15 | 1.529 (2) | C21—C26 | 1.383 (3) |
| C8—C9 | 1.540 (2) | C22—C23 | 1.386 (3) |
| C8—C21 | 1.541 (2) | C22—H22 | 0.9300 |
| C9—C10 | 1.388 (3) | C23—C24 | 1.362 (3) |
| C9—C14 | 1.392 (3) | C23—H23 | 0.9300 |
| C10—C11 | 1.387 (3) | C24—C25 | 1.368 (3) |
| C10—H10 | 0.9300 | C24—H24 | 0.9300 |
| C11—C12 | 1.372 (3) | C25—C26 | 1.379 (3) |
| C11—H11 | 0.9300 | C25—H25 | 0.9300 |
| C12—C13 | 1.371 (3) | C26—H26 | 0.9300 |
| C12—H12 | 0.9300 | ||
| C1—O1—C8 | 120.50 (13) | C12—C13—H13 | 119.6 |
| O2—C1—O1 | 124.44 (16) | C14—C13—H13 | 119.6 |
| O2—C1—C2 | 124.32 (15) | C13—C14—C9 | 120.44 (19) |
| O1—C1—C2 | 111.22 (15) | C13—C14—H14 | 119.8 |
| C3—C2—C7 | 119.40 (19) | C9—C14—H14 | 119.8 |
| C3—C2—C1 | 122.47 (17) | C16—C15—C20 | 118.12 (17) |
| C7—C2—C1 | 118.09 (18) | C16—C15—C8 | 120.72 (17) |
| C2—C3—C4 | 120.5 (2) | C20—C15—C8 | 120.79 (16) |
| C2—C3—H3 | 119.8 | C17—C16—C15 | 120.3 (2) |
| C4—C3—H3 | 119.8 | C17—C16—H16 | 119.8 |
| C5—C4—C3 | 119.4 (2) | C15—C16—H16 | 119.8 |
| C5—C4—H4 | 120.3 | C18—C17—C16 | 120.8 (2) |
| C3—C4—H4 | 120.3 | C18—C17—H17 | 119.6 |
| C6—C5—C4 | 120.4 (2) | C16—C17—H17 | 119.6 |
| C6—C5—H5 | 119.8 | C19—C18—C17 | 119.5 (2) |
| C4—C5—H5 | 119.8 | C19—C18—H18 | 120.3 |
| C5—C6—C7 | 120.8 (2) | C17—C18—H18 | 120.3 |
| C5—C6—H6 | 119.6 | C18—C19—C20 | 120.5 (2) |
| C7—C6—H6 | 119.6 | C18—C19—H19 | 119.7 |
| C6—C7—C2 | 119.5 (2) | C20—C19—H19 | 119.7 |
| C6—C7—H7 | 120.2 | C19—C20—C15 | 120.7 (2) |
| C2—C7—H7 | 120.2 | C19—C20—H20 | 119.6 |
| O1—C8—C15 | 110.20 (13) | C15—C20—H20 | 119.6 |
| O1—C8—C9 | 108.33 (13) | C22—C21—C26 | 117.85 (18) |
| C15—C8—C9 | 116.08 (14) | C22—C21—C8 | 122.77 (16) |
| O1—C8—C21 | 103.39 (13) | C26—C21—C8 | 119.32 (16) |
| C15—C8—C21 | 107.19 (12) | C21—C22—C23 | 120.5 (2) |
| C9—C8—C21 | 110.90 (13) | C21—C22—H22 | 119.7 |
| C10—C9—C14 | 118.24 (16) | C23—C22—H22 | 119.7 |
| C10—C9—C8 | 119.00 (15) | C24—C23—C22 | 120.8 (2) |
| C14—C9—C8 | 122.71 (16) | C24—C23—H23 | 119.6 |
| C11—C10—C9 | 120.7 (2) | C22—C23—H23 | 119.6 |
| C11—C10—H10 | 119.7 | C23—C24—C25 | 119.4 (2) |
| C9—C10—H10 | 119.7 | C23—C24—H24 | 120.3 |
| C12—C11—C10 | 120.3 (2) | C25—C24—H24 | 120.3 |
| C12—C11—H11 | 119.8 | C24—C25—C26 | 120.2 (2) |
| C10—C11—H11 | 119.8 | C24—C25—H25 | 119.9 |
| C13—C12—C11 | 119.56 (18) | C26—C25—H25 | 119.9 |
| C13—C12—H12 | 120.2 | C25—C26—C21 | 121.2 (2) |
| C11—C12—H12 | 120.2 | C25—C26—H26 | 119.4 |
| C12—C13—C14 | 120.7 (2) | C21—C26—H26 | 119.4 |
Footnotes
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: ZS2001).
References
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- Westrip, S. P. (2009). publCIF In preparation.
Associated Data
This section collects any data citations, data availability statements, or supplementary materials included in this article.
Supplementary Materials
Crystal structure: contains datablocks I, global. DOI: 10.1107/S160053680902889X/zs2001sup1.cif
Structure factors: contains datablocks I. DOI: 10.1107/S160053680902889X/zs2001Isup2.hkl
Additional supplementary materials: crystallographic information; 3D view; checkCIF report