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Information card for entry 2241371
Preview
Coordinates | 2241371.cif |
---|---|
Structure factors | 2241371.hkl |
Original IUCr paper | HTML |
Chemical name | 4-Benzyl-2<i>H</i>-benzo[<i>b</i>][1,4]thiazin-3(4<i>H</i>)-one |
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Formula | C15 H13 N O S |
Calculated formula | C15 H13 N O S |
SMILES | S1c2c(N(C(=O)C1)Cc1ccccc1)cccc2 |
Title of publication | Crystal structure of 4-benzyl-2<i>H</i>-benzo[<i>b</i>][1,4]thiazin-3(4<i>H</i>)-one |
Authors of publication | Sebbar, N. K.; Ellouz, M.; Essassi, E. M.; Ouzidan, Y.; Mague, J. T. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 12 |
Pages of publication | o999 |
a | 10.8711 ± 0.0007 Å |
b | 5.3815 ± 0.0003 Å |
c | 21.1997 ± 0.0013 Å |
α | 90° |
β | 93.128 ± 0.001° |
γ | 90° |
Cell volume | 1238.39 ± 0.13 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0453 |
Residual factor for significantly intense reflections | 0.0375 |
Weighted residual factors for significantly intense reflections | 0.1034 |
Weighted residual factors for all reflections included in the refinement | 0.1069 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241371.cif 2241371.hkl |
170605 | 2015-11-29 | cif/ hkl/ Adding structures of 2241371 via cif-deposit CGI script. |
2241371.cif 2241371.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.