Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7243472
Preview
| Coordinates | 7243472.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Clotrimazole Indole-6-carboxylic acid |
|---|---|
| Chemical name | 1-((2-chlorophenyl)(diphenyl)methyl)-1H-imidazole Indole-6-carboxylic acid |
| Formula | C31 H24 Cl N3 O2 |
| Calculated formula | C31 H24 Cl N3 O2 |
| SMILES | Clc1c(C(n2ccnc2)(c2ccccc2)c2ccccc2)cccc1.O=C(O)c1ccc2c([nH]cc2)c1 |
| Title of publication | Multicomponent crystals of clotrimazole: a combined theoretical and experimental study |
| Authors of publication | Li, Chang; Wu, Di; Li, Jiulong; Ji, Xu; Qi, Luguang; Sun, Qin; Wang, Aiyu; Xie, Chuang; Gong, Junbo; Chen, Wei |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 39 |
| Pages of publication | 6977 - 6993 |
| a | 8.6793 ± 0.0003 Å |
| b | 10.6795 ± 0.0006 Å |
| c | 13.6524 ± 0.0007 Å |
| α | 95.603 ± 0.004° |
| β | 95.284 ± 0.004° |
| γ | 97.549 ± 0.004° |
| Cell volume | 1241.41 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.076 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.122 |
| Weighted residual factors for all reflections included in the refinement | 0.1395 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270436 (current) | 2021-11-06 | cif/ Updating files of 7243468, 7243469, 7243470, 7243471, 7243472, 7243473, 7243474, 7243475, 7243476 Original log message: Adding full bibliography for 7243468--7243476.cif. |
7243472.cif |
| 268371 | 2021-09-03 | cif/ Adding structures of 7243468, 7243469, 7243470, 7243471, 7243472, 7243473, 7243474, 7243475, 7243476 via cif-deposit CGI script. |
7243472.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.