Information card for entry 2231260

Structure parameters

• Chemical name: Methyl 3-(4-isopropylphenyl)-1-phenyl-3,3a,4,9b-tetrahydro- 1<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carboxylate
• Formula: C27 H27 N O4
• Calculated formula: C27 H27 N O4
• SMILES: c1cccc2c1[C@H]1[C@@](CO2)([C@@H](c2ccc(cc2)C(C)C)ON1c1ccccc1)C(=O)OC.c1cccc2c1[C@@H]1[C@](CO2)([C@H](c2ccc(cc2)C(C)C)ON1c1ccccc1)C(=O)OC
• Title of publication: Methyl 3-(4-isopropylphenyl)-1-phenyl-3,3a,4,9b-tetrahydro-1<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carboxylate
• Authors of publication: Kanchanadevi, J.; Anbalagan, G.; Srinivasan, J.; Bakthadoss, M.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1989
• a: 9.3555 ± 0.0003 Å
• b: 10.7247 ± 0.0004 Å
• c: 12.0449 ± 0.0004 Å
• α: 94.707 ± 0.001°
• β: 104.73 ± 0.001°
• γ: 96.385 ± 0.001°
• Cell volume: 1153.88 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1655
• 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: No