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Information card for entry 2018433
Preview
Coordinates | 2018433.cif |
---|---|
Structure factors | 2018433.hkl |
Original IUCr paper | HTML |
Chemical name | 7-chloro-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 Cl N O2 |
Calculated formula | C15 H14 Cl N O2 |
SMILES | O1N2[C@H](C[C@@H]1Cc1cc(Cl)ccc21)c1oc(cc1)C.O1N2[C@@H](C[C@H]1Cc1cc(Cl)ccc21)c1oc(cc1)C |
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 | 10.2835 ± 0.0013 Å |
b | 5.4829 ± 0.0003 Å |
c | 23.428 ± 0.002 Å |
α | 90° |
β | 96.665 ± 0.009° |
γ | 90° |
Cell volume | 1312 ± 0.2 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/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1029 |
Residual factor for significantly intense reflections | 0.0523 |
Weighted residual factors for significantly intense reflections | 0.1164 |
Weighted residual factors for all reflections included in the refinement | 0.1429 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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