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Information card for entry 2243804
Preview
Coordinates | 2243804.cif |
---|---|
Structure factors | 2243804.hkl |
Original IUCr paper | HTML |
Chemical name | <i>N</i>-(Benzo[<i>d</i>]thiazol-6-yl)-3-bromobenzamide |
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Formula | C14 H9 Br N2 O S |
Calculated formula | C14 H9 Br N2 O S |
SMILES | c1(cc(Br)ccc1)C(=O)Nc1ccc2ncsc2c1 |
Title of publication | Different patterns of supramolecular aggregation in three amides containing <i>N</i>-(benzo[<i>d</i>]thiazolyl) substituents |
Authors of publication | Mahesha, Ninganayaka; Yathirajan, Hemmige S.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2021 |
Journal volume | 77 |
Journal issue | 5 |
Pages of publication | 504 - 511 |
a | 24.221 ± 0.001 Å |
b | 4.9481 ± 0.0003 Å |
c | 10.9981 ± 0.0006 Å |
α | 90° |
β | 95.371 ± 0.005° |
γ | 90° |
Cell volume | 1312.31 ± 0.12 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0568 |
Residual factor for significantly intense reflections | 0.0427 |
Weighted residual factors for significantly intense reflections | 0.1173 |
Weighted residual factors for all reflections included in the refinement | 0.1231 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
264036 (current) | 2021-04-10 | cif/ hkl/ Adding structures of 2243804, 2243805, 2243806 via cif-deposit CGI script. |
2243804.cif 2243804.hkl |
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