Information card for entry 2219550

Structure parameters

• Chemical name: Methyl 2-benzyl-5-[1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-4-nitro-3-phenylpyrrolidine-2-carboxylate
• Formula: C35 H33 N3 O6
• Calculated formula: C35 H33 N3 O6
• SMILES: O=C(OC)[C@@]1(N[C@@H]([C@@H]([C@H]1c1ccccc1)N(=O)=O)[C@@H]1[C@@H](C(=O)N1c1ccc(OC)cc1)c1ccccc1)Cc1ccccc1.O=C(OC)[C@]1(N[C@H]([C@H]([C@@H]1c1ccccc1)N(=O)=O)[C@H]1[C@H](C(=O)N1c1ccc(OC)cc1)c1ccccc1)Cc1ccccc1
• Title of publication: Methyl 2-benzyl-5-[1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-4-nitro-3-phenylpyrrolidine-2-carboxylate
• Authors of publication: Sundaresan, S.; Ramesh, P.; Arumugam, N.; Raghunathan, R.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1993
• a: 10.1727 ± 0.0002 Å
• b: 10.421 ± 0.0002 Å
• c: 15.168 ± 0.0003 Å
• α: 91.833 ± 0.001°
• β: 106.154 ± 0.001°
• γ: 102.536 ± 0.001°
• Cell volume: 1500.31 ± 0.05 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: 0.0494
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes