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Information card for entry 2017305
Preview
Coordinates | 2017305.cif |
---|---|
Structure factors | 2017305.hkl |
Original IUCr paper | HTML |
Chemical name | (2<i>RS</i>,4<i>SR</i>)-7-chloro-2-<i>exo</i>-(5-methyl-2-thienyl)- 2,3,4,5-tetrahydro-1<i>H</i>-1,4-epoxy-1-benzazepine |
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Formula | C15 H14 Cl N O S |
Calculated formula | C15 H14 Cl N O S |
SMILES | N12[C@@H](C[C@@H](Cc3cc(ccc13)Cl)O2)c1sc(cc1)C.N12[C@H](C[C@H](Cc3cc(ccc13)Cl)O2)c1sc(cc1)C |
Title of publication | Different hydrogen-bonded structures in three 2-thienyl-substituted tetrahydro-1,4-epoxy-1-benzazepines |
Authors of publication | Blanco, Maria C.; 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 | o487 - o491 |
a | 15.042 ± 0.003 Å |
b | 15.739 ± 0.003 Å |
c | 5.6216 ± 0.0013 Å |
α | 90° |
β | 100.12 ± 0.016° |
γ | 90° |
Cell volume | 1310.2 ± 0.5 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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0729 |
Residual factor for significantly intense reflections | 0.0423 |
Weighted residual factors for significantly intense reflections | 0.0826 |
Weighted residual factors for all reflections included in the refinement | 0.094 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
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/2017305.html
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