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Information card for entry 2230936
Preview
Coordinates | 2230936.cif |
---|---|
Structure factors | 2230936.hkl |
Original IUCr paper | HTML |
Chemical name | 3-{[3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}- 1,5-dimethyl-1<i>H</i>-1,5-benzodiazepine-2,4(3<i>H</i>,5<i>H</i>)-dione |
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Formula | C22 H23 N3 O4 |
Calculated formula | C22.012 H23 N3.004 O4.004 |
SMILES | COc1ccc(cc1)C1=NOC(C1)CC1C(=O)N(C)c2c(N(C1=O)C)cccc2 |
Title of publication | 3-{[3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-1,5-dimethyl-1<i>H</i>-1,5-benzodiazepine-2,4(3<i>H</i>,5<i>H</i>)-dione |
Authors of publication | Dardouri, Rachida; Rodi, Yousef Kandri; Saffon, Natalie; Essassi, El Mokhtar; Ng, Seik Weng |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 7 |
Pages of publication | o1729 |
a | 28.0041 ± 0.0005 Å |
b | 15.4644 ± 0.0003 Å |
c | 9.035 ± 0.0002 Å |
α | 90° |
β | 93.235 ± 0.001° |
γ | 90° |
Cell volume | 3906.52 ± 0.13 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0821 |
Residual factor for significantly intense reflections | 0.0614 |
Weighted residual factors for significantly intense reflections | 0.162 |
Weighted residual factors for all reflections included in the refinement | 0.1785 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2230936.html
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Users of the data should acknowledge the original authors of the
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