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Information card for entry 4105477
Preview
Coordinates | 4105477.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H19 N3 O |
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Calculated formula | C20 H19 N3 O |
SMILES | O=C1N(c2c(C(=N[C@@]1(C#N)C)c1ccccc1)cc(cc2C)C)C |
Title of publication | Complete Mapping of the Stereochemical Course of Retentive Deprotonation/Alkylation of 1H-Benzo[e][1,4]diazepin-2(3H)-ones |
Authors of publication | Danny C. Hsu; Polo C.-H. Lam; Carla Slebodnick; Paul R. Carlier |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2009 |
Journal volume | 131 |
Pages of publication | 18168 - 18176 |
a | 10.7624 ± 0.0005 Å |
b | 7.9949 ± 0.0002 Å |
c | 10.9354 ± 0.0004 Å |
α | 90° |
β | 118.459 ± 0.005° |
γ | 90° |
Cell volume | 827.23 ± 0.07 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0345 |
Residual factor for significantly intense reflections | 0.0338 |
Weighted residual factors for significantly intense reflections | 0.089 |
Weighted residual factors for all reflections included in the refinement | 0.09 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4105477.html
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Users of the data should acknowledge the original authors of the
structural data.