Information card for entry 2219270

Structure parameters

• Chemical name: Ethyl 1'-[1-(4-methoxyphenyl)-3-phenoxy-4-phenylazetidin-1-yl]-1,3-dioxo- 2',3',5',6',7',7a'-hexahydroindan-2-spiro-3'-1'H-pyrrolizine-2'-carboxylate
• Formula: C34 H32 N2 O7
• Calculated formula: C34 H32 N2 O7
• SMILES: CCOC(=O)[C@@H]1[C@H]([C@H]2N(C31C(=O)c1c(C3=O)cccc1)CCC2)[C@@H]1[C@H](Oc2ccccc2)C(=O)N1c1ccc(cc1)OC.CCOC(=O)[C@H]1[C@@H]([C@@H]2N(C31C(=O)c1c(C3=O)cccc1)CCC2)[C@H]1[C@@H](Oc2ccccc2)C(=O)N1c1ccc(cc1)OC
• Title of publication: Ethyl 1'-[1-(4-methoxyphenyl)-3-phenoxy-4-phenylazetidin-1-yl]-1,3-dioxo-2',3',5',6',7',7a'-hexahydroindan-2-spiro-3'-1'<i>H</i>-pyrrolizine-2'-carboxylate
• Authors of publication: Kamala, E. Theboral Sugi; Nirmala, S.; Sudha, L.; Arumugam, N.; Raghunathan, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1832 - o1833
• a: 12.4776 ± 0.0007 Å
• b: 12.4946 ± 0.0006 Å
• c: 19.4958 ± 0.0011 Å
• α: 90°
• β: 106.013 ± 0.003°
• γ: 90°
• Cell volume: 2921.5 ± 0.3 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: 0.0969
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.2252
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes