Information card for entry 2240740
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 |
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https://www.crystallography.net/2240740.html