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Information card for entry 2220972
Preview
Coordinates | 2220972.cif |
---|---|
Structure factors | 2220972.hkl |
Original IUCr paper | HTML |
Chemical name | 1-(8-Bromo-2-methyl-4-thioxo-3,4,5,6-tetrahydro-2<i>H</i>-2,6-methano-1,3- benzoxazocin-11-yl)ethanone |
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Formula | C14 H14 Br N O2 S |
Calculated formula | C14 H14 Br N O2 S |
SMILES | S=C1C[C@@H]2c3cc(Br)ccc3O[C@](N1)([C@H]2C(=O)C)C.S=C1C[C@H]2c3cc(Br)ccc3O[C@@](N1)([C@@H]2C(=O)C)C |
Title of publication | 1-(8-Bromo-2-methyl-4-thioxo-3,4,5,6-tetrahydro-2<i>H</i>-2,6-methano-1,3-benzoxazocin-11-yl)ethanone |
Authors of publication | Palamarchuk, G. V.; Borisov, O. V.; Kovalenko, S. S.; Chernykh, V. P.; Kovalenko, S. M.; Baumer, V. N.; Shishkin, O. V. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 3 |
Pages of publication | o461 |
a | 8.213 ± 0.005 Å |
b | 11.625 ± 0.007 Å |
c | 15.156 ± 0.01 Å |
α | 98.67 ± 0.05° |
β | 99.09 ± 0.05° |
γ | 101.81 ± 0.05° |
Cell volume | 1373.3 ± 1.6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0873 |
Residual factor for significantly intense reflections | 0.0521 |
Weighted residual factors for significantly intense reflections | 0.1093 |
Weighted residual factors for all reflections included in the refinement | 0.118 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2220972.html
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Users of the data should acknowledge the original authors of the
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