Information card for entry 2204525

Structure parameters

• Chemical name: Diethyl 3-[2-methoxy-5-(1-methyl-1-phenylethyl)phenyl]-2-phenyl-2,3,4,5- tetrahydroisoxazole-4,5-dicarboxylate
• Formula: C31 H35 N O6
• Calculated formula: C31 H35 N O6
• SMILES: O1N([C@@H]([C@H]([C@H]1C(=O)OCC)C(=O)OCC)c1c(OC)ccc(C(C)(c2ccccc2)C)c1)c1ccccc1.O1N([C@H]([C@@H]([C@@H]1C(=O)OCC)C(=O)OCC)c1c(OC)ccc(C(C)(c2ccccc2)C)c1)c1ccccc1
• Title of publication: Diethyl 3-[2-methoxy-5-(1-methyl-1-phenylethyl)phenyl]-2-phenyl-2,3,4,5-tetrahydroisoxazole-4,5-dicarboxylate
• Authors of publication: V. Sridharan; P. Kalanidhi; K. Karthikeyan; S. Muthusubramanian; K. Anitha; R. K. Rajaram
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2068 - o2069
• a: 10.8029 ± 0.0014 Å
• b: 10.9431 ± 0.0009 Å
• c: 12.376 ± 0.002 Å
• α: 105.92 ± 0.01°
• β: 93.838 ± 0.012°
• γ: 94.804 ± 0.009°
• Cell volume: 1395.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1096
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes