Information card for entry 2218503

Structure parameters

• Chemical name: Methyl 3-(4-bromophenyl)-2-(1<i>H</i>-indol-3-ylmethyl)-5-[1-(4-methoxyphenyl)- 4-oxo-2-phenylazetidin-2-yl]-4-nitropyrrolidine-2-carboxylate
• Formula: C37 H33 Br N4 O6
• Calculated formula: C37 H33 Br N4 O6
• SMILES: c1c(c2ccccc2[nH]1)C[C@]1([C@H]([C@@H]([C@H]([C@H]2[C@H](C(=O)N2c2ccc(cc2)OC)c2ccccc2)N1)N(=O)=O)c1ccc(cc1)Br)C(=O)OC.c1c(c2ccccc2[nH]1)C[C@@]1([C@@H]([C@H]([C@@H]([C@@H]2[C@@H](C(=O)N2c2ccc(cc2)OC)c2ccccc2)N1)N(=O)=O)c1ccc(cc1)Br)C(=O)OC
• Title of publication: Methyl 3-(4-bromophenyl)-2-(1<i>H</i>-indol-3-ylmethyl)-5-[1-(4-methoxyphenyl)-4-oxo-2-phenylazetidin-2-yl]-4-nitropyrrolidine-2-carboxylate
• Authors of publication: Nirmala, S.; Kamala, E. Theboral Sugi; Sudha, L.; Arumugam, N.; Raghunathan, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1095 - o1096
• a: 11.3988 ± 0.0004 Å
• b: 34.8587 ± 0.0013 Å
• c: 8.7039 ± 0.0003 Å
• α: 90°
• β: 100.982 ± 0.002°
• γ: 90°
• Cell volume: 3395.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes