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Information card for entry 2018430
Preview
Coordinates | 2018430.cif |
---|---|
Structure factors | 2018430.hkl |
Original IUCr paper | HTML |
Chemical name | 7-fluoro-2-<i>exo</i>-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1,4-epoxy- 1<i>H</i>-1-benzazepine |
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Formula | C15 H14 F N O2 |
Calculated formula | C15 H14 F N O2 |
SMILES | Fc1cc2C[C@@H]3ON([C@H](C3)c3oc(cc3)C)c2cc1.Fc1cc2C[C@H]3ON([C@@H](C3)c3oc(cc3)C)c2cc1 |
Title of publication | Nine closely related tetrahydro-1,4-epoxy-1-benzazepines carrying pendant heterocyclic substituents: hydrogen-bonded supramolecular assembly in zero, one and two dimensions |
Authors of publication | Blanco, Maria C.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 3 |
Pages of publication | o131 - o140 |
a | 5.5265 ± 0.0005 Å |
b | 10.6652 ± 0.0019 Å |
c | 20.905 ± 0.004 Å |
α | 90° |
β | 97.166 ± 0.011° |
γ | 90° |
Cell volume | 1222.5 ± 0.3 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
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 | 0.1141 |
Residual factor for significantly intense reflections | 0.0576 |
Weighted residual factors for significantly intense reflections | 0.1387 |
Weighted residual factors for all reflections included in the refinement | 0.1754 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
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/2018430.html
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Users of the data should acknowledge the original authors of the
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