Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240740
Preview
| Coordinates | 2240740.cif |
|---|---|
| Structure factors | 2240740.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(4-Fluorophenyl)-4-(thiophen-2-yl)-2,3-dihydro-1,5-benzothiazepine |
|---|---|
| Formula | C19 H14 F N S2 |
| Calculated formula | C19 H14 F N S2 |
| SMILES | S1C(CC(=Nc2c1cccc2)c1sccc1)c1ccc(F)cc1 |
| Title of publication | 2-(4-Fluorophenyl)-4-(thiophen-2-yl)-2,3-dihydro-1,5-benzothiazepine |
| Authors of publication | Manjula, M.; Manjunath, B. C.; Renuka, N.; Ajay Kumar, K.; Lokanath, N. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1608 |
| a | 26.1463 ± 0.0017 Å |
| b | 12.3091 ± 0.0008 Å |
| c | 10.1776 ± 0.0007 Å |
| α | 90° |
| β | 101.383 ± 0.004° |
| γ | 90° |
| Cell volume | 3211.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0625 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1239 |
| Weighted residual factors for all reflections included in the refinement | 0.1341 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240740.cif 2240740.hkl |
| 136902 | 2015-05-18 | cif/ hkl/ Adding structures of 2240740 via cif-deposit CGI script. |
2240740.cif 2240740.hkl |
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.