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Information card for entry 2240925
Preview
Coordinates | 2240925.cif |
---|---|
Structure factors | 2240925.hkl |
Original IUCr paper | HTML |
Chemical name | 6-(4-Ethylphenyl)-2,4-dimethyl-1,3-dioxo-2,3,4,12b-tetrahydro-1<i>H</i>,6<i>H</i>-chromeno[4',3':4,5]pyrano[2,3-<i>d</i>]pyrimidine-6a(7<i>H</i>)-carbonitrile] |
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Formula | C25 H23 N3 O4 |
Calculated formula | C25 H23 N3 O4 |
SMILES | c1cccc2c1OC[C@@]1([C@H]2C2=C(N(C(=O)N(C2=O)C)C)O[C@H]1c1ccc(cc1)CC)C#N.c1cccc2c1OC[C@]1([C@@H]2C2=C(N(C(=O)N(C2=O)C)C)O[C@@H]1c1ccc(cc1)CC)C#N |
Title of publication | Crystal structures and conformational analyses of three pyranochromene derivatives |
Authors of publication | Swaminathan, K.; Sethusankar, K.; Kumar, G. Siva; Bakthadoss, M. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 8 |
Pages of publication | 926 - 930 |
a | 11.4471 ± 0.0005 Å |
b | 11.2076 ± 0.0004 Å |
c | 16.5407 ± 0.0007 Å |
α | 90° |
β | 91.99 ± 0.002° |
γ | 90° |
Cell volume | 2120.8 ± 0.15 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0623 |
Residual factor for significantly intense reflections | 0.044 |
Weighted residual factors for significantly intense reflections | 0.1111 |
Weighted residual factors for all reflections included in the refinement | 0.1261 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
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/2240925.html
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Users of the data should acknowledge the original authors of the
structural data.