Information card for entry 2235530

Structure parameters

• Chemical name: <i>rac-</i>Methyl 3-(2-methoxyphenyl)-1-phenyl-3,3a,4,9b-tetrahydro-1<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carboxylate
• Formula: C25 H23 N O5
• Calculated formula: C25 H23 N O5
• SMILES: O1N(c2ccccc2)[C@H]2[C@]([C@@H]1c1c(OC)cccc1)(C(=O)OC)COc1c2cccc1.O1N(c2ccccc2)[C@@H]2[C@@]([C@H]1c1c(OC)cccc1)(C(=O)OC)COc1c2cccc1
• Title of publication: <i>rac-</i>Methyl 3-(2-methoxyphenyl)-1-phenyl-3,3a,4,9b-tetrahydro-1<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carboxylate
• Authors of publication: Paramasivam, S.; Srinivasan, J.; Seshadri, P. R.; Bakthadoss, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o1987
• a: 18.3791 ± 0.0007 Å
• b: 15.2466 ± 0.0006 Å
• c: 7.7235 ± 0.0003 Å
• α: 90°
• β: 90.514 ± 0.002°
• γ: 90°
• Cell volume: 2164.18 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0817
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No