Information card for entry 2240924

Structure parameters

• 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]
• 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 ų
• 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