| CCDC deposition number |
1948042 |
1948739 |
1949081 |
| empirical
formula |
C17H20N2
|
C17H21BrN2O |
C20H27BrN2
|
| formula weight |
252.35 |
349.27 |
375.34 |
| temperature (K) |
298(2) |
296(2) |
296(2) |
| wavelength
(Å) |
0.71073 |
0.71073 |
0.71073 |
| crystal system |
triclinic |
monoclinic |
monoclinic |
| space group |
P1̅ |
C2/c
|
P21/n
|
| unit cell
dimensions |
|
|
|
|
a (Å) |
7.0473(11) |
a = 14.9361(11) |
a = 10.3429(8) |
|
b (Å) |
9.0925(16) |
b = 11.3341(9) |
b = 16.4241(13) |
|
c (Å) |
10.9446(19) |
c = 20.2385(16) |
c = 10.7998(8) |
| α (deg) |
95.726(6) |
α = 90 |
α = 90 |
| β (deh) |
103.104(5) |
β = 100.857(2) |
β = 104.481(2) |
| γ (deg) |
101.050(5) |
γ = 90 |
γ = 90 |
| volume (Å3) |
662.81(19) |
3364.8(5) |
1776.3(2) Å3
|
| Z |
2 |
8 |
4 |
| calcd density (g/cm3) |
0.075 |
2.444 |
2.316 |
| absorption coefficient (mm–1) |
1.264 |
1.379 |
1.404 |
|
F(000) |
272 |
1440 |
784 |
| θ range for data collection
(deg) |
2.308–28.858 |
2.381 to 28.415 |
2.382 to 28.345 |
| index ranges |
–9 ≤ h ≤ 9, −12 ≤ k ≤ 12, −14 ≤ l ≤ 14 |
–19 ≤ h ≤ 19, −15 ≤ k ≤ 15, −27 ≤ l ≤ 27 |
–13 ≤ h ≤ 13, −21 ≤ k ≤ 21, −14 ≤ l ≤ 14 |
| reflections collected |
50 526 |
59 457 |
69 444 |
| independent reflections |
3470 [R(int) = 0.0689] |
4222 [R(int) = 0.0592] |
4412 [R(int) = 0.1216] |
| completeness (%) |
99.9 |
99.9 |
99.9 |
| absorption
correction |
semiempirical from equivalents |
semiempirical from equivalents |
semiempirical from equivalents |
| max. and min. transmission |
0.989 and
0.858 |
0.628 and 0.520 |
0.934 and 0.608 |
| refinement method |
full-matrix least
squares on F2
|
full-matrix
least squares on F2
|
full-matrix
least squares on F2
|
| data/restraints/parameters |
3470/0/172 |
4222/3/200 |
4412/0/210 |
| goodness of fit on F2
|
1.060 |
1.061 |
1.056 |
| final R indices [I > 2σ(I)] |
R1 = 0.0576, wR2 = 0.1398 |
R1 = 0.0562, wR2 = 0.1522 |
R1 = 0.0492, wR2 = 0.0876 |
|
R indices (all data) |
R1 = 0.0928, wR2 = 0.1603 |
R1 = 0.0877, wR2 = 0.1706 |
R1 = 0.1028, wR2 = 0.1046 |
| extinction coefficient |
|
|
|
| largest diff. peak and hole |
0.232 and −0.327 e/Å3
|
1.586 and −0.573 e/Å3
|
0.326 and −0.456 e/Å–3
|
