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Information card for entry 2240924
Preview
Coordinates | 2240924.cif |
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Structure factors | 2240924.hkl |
Original IUCr paper | HTML |
Chemical name | Methyl 1-oxo-6-phenyl-2,3,4,12b-tetrahydro-1<i>H</i>,6<i>H</i>-chromeno[3,4-<i>c</i>]chromene-6a(7<i>H</i>)-carboxylate] |
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Formula | C24 H22 O5 |
Calculated formula | C24 H22 O5 |
SMILES | c1cccc2c1OC[C@@]1([C@H]2C2=C(CCCC2=O)O[C@@H]1c1ccccc1)C(=O)OC.c1cccc2c1OC[C@]1([C@@H]2C2=C(CCCC2=O)O[C@H]1c1ccccc1)C(=O)OC |
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 | 11.1694 ± 0.001 Å |
b | 20.1405 ± 0.0019 Å |
c | 8.5835 ± 0.0007 Å |
α | 90° |
β | 96.453 ± 0.003° |
γ | 90° |
Cell volume | 1918.7 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0761 |
Residual factor for significantly intense reflections | 0.0474 |
Weighted residual factors for significantly intense reflections | 0.1322 |
Weighted residual factors for all reflections included in the refinement | 0.1549 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
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/2240924.html
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Users of the data should acknowledge the original authors of the
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