Information card for entry 2236119

Structure parameters

• Chemical name: 4-[4-(4-Chlorobenzoyl)-2,3-diphenylisoxazolidin-5-yl]-1-(4-methoxyphenyl)- 3-phenylazetidin-2-one
• Formula: C38 H31 Cl N2 O4
• Calculated formula: C38 H31 Cl N2 O4
• SMILES: COc1ccc(cc1)N1[C@@H]([C@@H](C1=O)c1ccccc1)[C@H]1[C@@H]([C@H](c2ccccc2)N(c2ccccc2)O1)C(=O)c1ccc(cc1)Cl.COc1ccc(cc1)N1[C@H]([C@H](C1=O)c1ccccc1)[C@@H]1[C@H]([C@@H](c2ccccc2)N(c2ccccc2)O1)C(=O)c1ccc(cc1)Cl
• Title of publication: 4-[4-(4-Chlorobenzoyl)-2,3-diphenylisoxazolidin-5-yl]-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
• Authors of publication: Suhitha, Sivasubramanian; Srinivasan, Thothadri; Prasanna, Ramanathan; Raghunathan, Raghavachary; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2914
• a: 10.1221 ± 0.001 Å
• b: 17.489 ± 0.0017 Å
• c: 17.7421 ± 0.0018 Å
• α: 90°
• β: 98.15 ± 0.006°
• γ: 90°
• Cell volume: 3109.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.096
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes