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Information card for entry 2229805
Preview
Coordinates | 2229805.cif |
---|---|
Structure factors | 2229805.hkl |
Original IUCr paper | HTML |
Chemical name | 1-Methyl-3-(2-methylphenyl)-3,3a,4,9b-tetrahydro-1<i>H</i>- chromeno[4,3-<i>c</i>][1,2]oxazole-3a-carbonitrile |
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Formula | C19 H18 N2 O2 |
Calculated formula | C19 H18 N2 O2 |
SMILES | c12ccccc1[C@@H]1[C@](CO2)([C@@H](c2ccccc2C)ON1C)C#N.c12ccccc1[C@H]1[C@@](CO2)([C@H](c2ccccc2C)ON1C)C#N |
Title of publication | 1-Methyl-3-(2-methylphenyl)-3,3a,4,9b-tetrahydro-1<i>H</i>-chromeno[4,3-<i>c</i>][1,2]oxazole-3a-carbonitrile |
Authors of publication | Swaminathan, K.; Sethusankar, K.; Murugan, G.; Bakthadoss, M. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 4 |
Pages of publication | o905 |
a | 11.012 ± 0.0004 Å |
b | 13.0368 ± 0.0004 Å |
c | 11.1977 ± 0.0003 Å |
α | 90° |
β | 97.836 ± 0.002° |
γ | 90° |
Cell volume | 1592.54 ± 0.09 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
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 | 0.1119 |
Residual factor for significantly intense reflections | 0.0509 |
Weighted residual factors for significantly intense reflections | 0.1211 |
Weighted residual factors for all reflections included in the refinement | 0.1476 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
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/2229805.html
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