Information card for entry 2239434

Structure parameters

• Chemical name: Methyl 1-phenyl-3-<i>p</i>-tolyl-1,9b-dihydro-3<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a(4<i>H</i>)-carboxylate
• Formula: C25 H23 N O4
• Calculated formula: C25 H23 N O4
• SMILES: c12ccccc1[C@@H]1[C@](CO2)([C@H](c2ccc(cc2)C)ON1c1ccccc1)C(=O)OC.c12ccccc1[C@H]1[C@@](CO2)([C@@H](c2ccc(cc2)C)ON1c1ccccc1)C(=O)OC
• Title of publication: Methyl 1-phenyl-3-<i>p</i>-tolyl-1,9b-dihydro-3<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a(4<i>H</i>)-carboxylate
• Authors of publication: Raghuvarman, B.; Srinivasan, J.; Bakthadoss, M.; Aravindhan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o281 - o282
• a: 14.0674 ± 0.0007 Å
• b: 7.8105 ± 0.0004 Å
• c: 19.768 ± 0.0009 Å
• α: 90°
• β: 110.456 ± 0.003°
• γ: 90°
• Cell volume: 2035.01 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0801
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes