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Information card for entry 2017279
Preview
Coordinates | 2017279.cif |
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Structure factors | 2017279.hkl |
Original IUCr paper | HTML |
Chemical name | (2<i>SR</i>,4<i>RS</i>)-2-<i>exo</i>-(2-Chloro-6-fluorophenyl)-2,3,4,5- tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine |
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Formula | C16 H13 Cl F N O |
Calculated formula | C16 H13 Cl F N O |
SMILES | N12[C@@H](C[C@@H](Cc3ccccc13)O2)c1c(Cl)cccc1F.N12[C@H](C[C@H](Cc3ccccc13)O2)c1c(Cl)cccc1F |
Title of publication | Four differently substituted 2-aryl-2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepines: hydrogen-bonded structures in one, two and three dimensions |
Authors of publication | Gómez, Sandra L.; Sanabria, Carlos M.; Palma, Alirio; Bahsas, Ali; Cobo, Justo; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 9 |
Pages of publication | o465 - o469 |
a | 9.0768 ± 0.0013 Å |
b | 10.9461 ± 0.0009 Å |
c | 12.9971 ± 0.0018 Å |
α | 90° |
β | 99.768 ± 0.009° |
γ | 90° |
Cell volume | 1272.6 ± 0.3 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0767 |
Residual factor for significantly intense reflections | 0.047 |
Weighted residual factors for significantly intense reflections | 0.1168 |
Weighted residual factors for all reflections included in the refinement | 0.1368 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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The link is: https://www.crystallography.net/2017279.html
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