| Crystal data |
| Chemical formula |
C10H9BO2
|
C10H9BO2
|
|
M
r
|
171.98 |
171.98 |
| Crystal system, space group |
Orthorhombic, P
n
a21
|
Monoclinic, P21/c
|
| Temperature (K) |
173 |
173 |
|
a, b, c (Å) |
9.6655 (4), 6.2286 (3), 29.1778 (13) |
14.8469 (11), 6.1023 (4), 9.6797 (7) |
| α, β, γ (°) |
90, 90, 90 |
90, 93.978 (3), 90 |
|
V (Å3) |
1756.58 (14) |
874.87 (11) |
|
Z
|
8 |
4 |
| Radiation type |
Cu Kα |
Cu Kα |
| μ (mm−1) |
0.71 |
0.71 |
| Crystal size (mm) |
0.59 × 0.44 × 0.14 |
0.66 × 0.18 × 0.16 |
| |
| Data collection |
| Diffractometer |
Bruker PHOTON-100 CMOS |
Bruker PHOTON-100 CMOS |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2015 ▸) |
Multi-scan (SADABS; Bruker, 2015) |
|
T
min, T
max
|
0.671, 0.972 |
0.759, 0.951 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
52115, 3764, 3447 |
25253, 1857, 1576 |
|
R
int
|
0.040 |
0.038 |
| (sin θ/λ)max (Å−1) |
0.636 |
0.633 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.035, 0.094, 1.02 |
0.035, 0.091, 1.04 |
| No. of reflections |
3764 |
1857 |
| No. of parameters |
253 |
133 |
| No. of restraints |
1 |
0 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.22, −0.15 |
0.23, −0.15 |
| Absolute structure |
Flack x determined using 1548 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
– |
| Absolute structure parameter |
0.07 (6) |
– |
