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Information card for entry 2230838
Preview
Coordinates | 2230838.cif |
---|---|
Structure factors | 2230838.hkl |
Original IUCr paper | HTML |
Chemical name | 1-Methyl-3-<i>p</i>-tolyl-3,3a,4,9b-tetrahydro-1<i>H</i>-chromeno[4,3-<i>c</i>] isoxazole-3a-carbonitrile |
---|---|
Formula | C19 H18 N2 O2 |
Calculated formula | C19 H18 N2 O2 |
SMILES | c12ccccc1[C@H]1[C@@](CO2)([C@H](c2ccc(cc2)C)ON1C)C#N.c12ccccc1[C@@H]1[C@](CO2)([C@@H](c2ccc(cc2)C)ON1C)C#N |
Title of publication | 1-Methyl-3-<i>p</i>-tolyl-3,3a,4,9b-tetrahydro-1<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carbonitrile |
Authors of publication | Gangadharan, Rajeswari; Sethusankar, K.; Murugan, Gandhi; Bakthadoss, Manickam |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 7 |
Pages of publication | o1695 |
a | 8.5344 ± 0.0003 Å |
b | 7.698 ± 0.0003 Å |
c | 24.6017 ± 0.0008 Å |
α | 90° |
β | 98.234 ± 0.002° |
γ | 90° |
Cell volume | 1599.62 ± 0.1 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0646 |
Residual factor for significantly intense reflections | 0.0424 |
Weighted residual factors for significantly intense reflections | 0.1064 |
Weighted residual factors for all reflections included in the refinement | 0.1184 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
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/2230838.html
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