| Crystal data |
| Chemical formula |
C14H12O |
C15H11BrO2
|
|
M
r
|
196.24 |
303.15 |
| Crystal system, space group |
Orthorhombic, P
c
a21
|
Monoclinic, P21/n
|
| Temperature (K) |
100 |
100 |
|
a, b, c (Å) |
11.6193 (8), 7.6800 (5), 11.3584 (8) |
13.890 (1), 10.9048 (8), 17.8121 (10) |
| α, β, γ (°) |
90, 90, 90 |
90, 106.064 (1), 90 |
|
V (Å3) |
1013.58 (12) |
2592.6 (3) |
|
Z
|
4 |
8 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.08 |
3.16 |
| Crystal size (mm) |
0.27 × 0.16 × 0.04 |
0.19 × 0.07 × 0.07 |
| |
| Data collection |
| Diffractometer |
Rigaku CCD |
Rigaku CCD |
| Absorption correction |
– |
Multi-scan (SADABS; Sheldrick, 2004 ▸) |
|
T
min, T
max
|
– |
0.585, 0.809 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
6984, 2271, 2132 |
31964, 5922, 5297 |
|
R
int
|
0.031 |
0.035 |
| (sin θ/λ)max (Å−1) |
0.649 |
0.650 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.034, 0.091, 1.06 |
0.025, 0.063, 1.04 |
| No. of reflections |
2271 |
5922 |
| No. of parameters |
146 |
331 |
| No. of restraints |
1 |
0 |
| H-atom treatment |
H-atom parameters constrained |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.19, −0.15 |
0.56, −0.74 |
