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Information card for entry 2207151
Preview
Coordinates | 2207151.cif |
---|---|
Structure factors | 2207151.hkl |
Original IUCr paper | HTML |
Chemical name | 4-[3-Benzoyl-4-(4-chlorophenyl)-1-methylpyrrolidin-2-yl]-1-(4-methoxyphenyl)- 3-phenylazetidine-2-one |
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Formula | C34 H31 Cl N2 O3 |
Calculated formula | C34 H31 Cl N2 O3 |
SMILES | Clc1ccc([C@H]2[C@@H]([C@H](N(C2)C)[C@H]2N(C(=O)[C@@H]2c2ccccc2)c2ccc(OC)cc2)C(=O)c2ccccc2)cc1.Clc1ccc([C@@H]2[C@H]([C@@H](N(C2)C)[C@@H]2N(C(=O)[C@H]2c2ccccc2)c2ccc(OC)cc2)C(=O)c2ccccc2)cc1 |
Title of publication | 4-[3-Benzoyl-4-(4-chlorophenyl)-1-methylpyrrolidin-2-yl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one |
Authors of publication | S. Selvanayagam; D. Velmurugan; K. Ravikumar; E. Ramesh |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2005 |
Journal volume | 61 |
Journal issue | 11 |
Pages of publication | o3696 - o3698 |
a | 11.318 ± 0.0008 Å |
b | 11.6376 ± 0.0008 Å |
c | 23.098 ± 0.0016 Å |
α | 90° |
β | 103 ± 0.001° |
γ | 90° |
Cell volume | 2964.4 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0833 |
Residual factor for significantly intense reflections | 0.0576 |
Weighted residual factors for significantly intense reflections | 0.135 |
Weighted residual factors for all reflections included in the refinement | 0.1487 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2207151.html
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Users of the data should acknowledge the original authors of the
structural data.