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Information card for entry 7151858
Preview
Coordinates | 7151858.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (3aRS,3bRS,14SR,14aSR)-14-(4-Chlorophenyl)-2-phenyl-3b,8,14,14a- tetrahydro-dibenzo[c,f]pyrrolo[3',4':3,4]pyrrolo[1,2-a]azepine- 1,3(2H,3aH)-dione |
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Formula | C31 H23 Cl N2 O2 |
Calculated formula | C31 H23 Cl N2 O2 |
SMILES | Clc1ccc([C@@H]2N3[C@@H]([C@H]4C(=O)N(C(=O)[C@@H]24)c2ccccc2)c2ccccc2Cc2ccccc32)cc1.Clc1ccc([C@H]2N3[C@H]([C@@H]4C(=O)N(C(=O)[C@H]24)c2ccccc2)c2ccccc2Cc2ccccc32)cc1 |
Title of publication | An efficient approach to azirino and pyrrolo-fused dibenzazepines. Conformations of substituted dibenzo[c,f]pyrrolo[1,2-a]azepines. |
Authors of publication | Khlebnikov, Alexander F.; Novikov, Mikhail S.; Golovkina, Maria V.; Petrovskii, Petr P.; Konev, Alexander S.; Yufit, Dmitry S.; Stoeckli-Evans, Helen |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2011 |
Journal volume | 9 |
Journal issue | 10 |
Pages of publication | 3886 - 3895 |
a | 10.6905 ± 0.0002 Å |
b | 7.6706 ± 0.0001 Å |
c | 29.1159 ± 0.0004 Å |
α | 90° |
β | 90.142 ± 0.001° |
γ | 90° |
Cell volume | 2387.57 ± 0.06 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0525 |
Residual factor for significantly intense reflections | 0.0426 |
Weighted residual factors for significantly intense reflections | 0.113 |
Weighted residual factors for all reflections included in the refinement | 0.1178 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation wavelength | 1.54188 Å |
Diffraction radiation type | CUKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7151858.html
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Users of the data should acknowledge the original authors of the
structural data.