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Information card for entry 2017636
Preview
Coordinates | 2017636.cif |
---|---|
Structure factors | 2017636.hkl |
Original IUCr paper | HTML |
Chemical name | (2<i>RS</i>,4<i>RS</i>)-8-chloro-9-methyl-2-<i>endo</i>-(2-methylprop-1-enyl)- 2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine |
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Formula | C15 H18 Cl N O |
Calculated formula | C15 H18 Cl N O |
SMILES | Clc1ccc2C[C@H]3ON([C@H](C3)C=C(C)C)c2c1C.Clc1ccc2C[C@@H]3ON([C@@H](C3)C=C(C)C)c2c1C |
Title of publication | Hydrogen-bonded dimers, chains and rings in six differently substituted 2-vinyltetrahydro-1,4-epoxy-1-benzazepines |
Authors of publication | Acosta, Lina M.; Palma, Alirio; Bahsas, Ali; Cobo, Justo; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 4 |
Pages of publication | o209 - o214 |
a | 5.289 ± 0.0009 Å |
b | 9.3076 ± 0.0016 Å |
c | 13.551 ± 0.003 Å |
α | 94.554 ± 0.015° |
β | 94.684 ± 0.015° |
γ | 97.298 ± 0.014° |
Cell volume | 656.7 ± 0.2 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0697 |
Residual factor for significantly intense reflections | 0.0491 |
Weighted residual factors for significantly intense reflections | 0.1042 |
Weighted residual factors for all reflections included in the refinement | 0.1127 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
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.
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Users of the data should acknowledge the original authors of the
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