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Information card for entry 7213182
Preview
Coordinates | 7213182.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H20 Cl N O2 |
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Calculated formula | C19 H20 Cl N O2 |
SMILES | Clc1ccc([C@]23OC[C@@H]4[C@@H]5C=C[C@H]([C@@H]4N2C(=O)[C@H](C3)C)C5)cc1.Clc1ccc([C@@]23OC[C@H]4[C@H]5C=C[C@@H]([C@H]4N2C(=O)[C@@H](C3)C)C5)cc1 |
Title of publication | NMR and X-ray structural study of saturated ( p-chlorophenyl)pyrrolo[1,2-a][3,1]benzoxazin-1-ones prepared from aroylisobutyric acid and cyclic amino alcohols. High energy barriers for hindered rotation of bridgehead phenyl groups |
Authors of publication | Tähtinen, Petri; Sillanpää, Reijo; Stájer, Géza; Szabó, Angela E.; Pihlaja, Kalevi |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
Year of publication | 1999 |
Journal issue | 10 |
Pages of publication | 2011 |
a | 8.64 ± 0.004 Å |
b | 10.747 ± 0.002 Å |
c | 17.657 ± 0.0016 Å |
α | 90° |
β | 90.853 ± 0.017° |
γ | 90° |
Cell volume | 1639.3 ± 0.8 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 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 | 0.085 |
Residual factor for significantly intense reflections | 0.0392 |
Weighted residual factors for significantly intense reflections | 0.0827 |
Weighted residual factors for all reflections included in the refinement | 0.0964 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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