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Information card for entry 2229893
Preview
Coordinates | 2229893.cif |
---|---|
Structure factors | 2229893.hkl |
Original IUCr paper | HTML |
Chemical name | (3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Bromo-2-[(4-methylphenyl)sulfonyl]- 1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole |
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Formula | C15 H16 Br N O3 S |
Calculated formula | C15 H16 Br N O3 S |
SMILES | [C@H]12C=C[C@@]3(CN(C[C@]3(C1)Br)S(=O)(=O)c1ccc(cc1)C)O2.[C@@H]12C=C[C@]3(CN(C[C@@]3(C1)Br)S(=O)(=O)c1ccc(cc1)C)O2 |
Title of publication | (3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Bromo-2-[(4-methylphenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole |
Authors of publication | Koşar, Başak; Demircan, Aydın; Arslan, Hakan; Büyükgüngör, Orhan |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 4 |
Pages of publication | o994 - o995 |
a | 16.5136 ± 0.0006 Å |
b | 6.2186 ± 0.0003 Å |
c | 16.3487 ± 0.0007 Å |
α | 90° |
β | 113.802 ± 0.003° |
γ | 90° |
Cell volume | 1536.08 ± 0.12 Å3 |
Cell temperature | 296 K |
Ambient diffraction temperature | 296 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 | 0.069 |
Residual factor for significantly intense reflections | 0.0478 |
Weighted residual factors for significantly intense reflections | 0.1151 |
Weighted residual factors for all reflections included in the refinement | 0.1255 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
Diffraction radiation wavelength | 0.71069 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/2229893.html
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Users of the data should acknowledge the original authors of the
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