Crystal data |
Chemical formula |
C15H11NO5·0.07H2O |
C15H11NO5
|
M
r
|
286.58 |
285.25 |
Crystal system, space group |
Monoclinic, C2/c
|
Monoclinic, P21/c
|
Temperature (K) |
150 |
100 |
a, b, c (Å) |
26.225 (6), 7.9955 (17), 13.772 (3) |
12.209 (5), 14.307 (6), 7.418 (3) |
β (°) |
111.080 (3) |
92.815 (7) |
V (Å3) |
2694.5 (10) |
1294.2 (9) |
Z
|
8 |
4 |
Radiation type |
Mo Kα |
Mo Kα |
μ (mm−1) |
0.11 |
0.11 |
Crystal size (mm) |
0.21 × 0.18 × 0.12 |
0.15 × 0.15 × 0.1 |
|
Data collection |
Diffractometer |
Bruker APEXII CCD |
Bruker APEXII CCD |
Absorption correction |
Multi-scan (SADABS; Bruker, 2016 ▸) |
Multi-scan (SADABS, Bruker, 2016 ▸) |
T
min, T
max
|
0.687, 0.746 |
0.650, 0.746 |
No. of measured, independent and observed [I > 2σ(I)] reflections |
22632, 4010, 2983 |
5087, 3620, 2913 |
R
int
|
0.056 |
0.016 |
(sin θ/λ)max (Å−1) |
0.711 |
0.741 |
|
Refinement |
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.042, 0.116, 1.05 |
0.040, 0.122, 1.06 |
No. of reflections |
4010 |
3620 |
No. of parameters |
244 |
234 |
No. of restraints |
4 |
0 |
H-atom treatment |
Only H-atom coordinates refined |
All H-atom parameters refined |
Δρmax, Δρmin (e Å−3) |
0.28, −0.24 |
0.43, −0.23 |