Information card for entry 2218074

Structure parameters

• Chemical name: 1-(4-Methoxyphenyl)-7-phenyl-3-\ (phenylselenylmethyl)perhydroisoxazolo[2',3':1,2]pyrrolo[3,4-\ <i>b</i>]azetidine-6-spiro-2'-chroman-2,4'-dione
• Formula: C35 H30 N2 O5 Se
• Calculated formula: C35 H30 N2 O5 Se
• SMILES: [Se](C[C@H]1N2O[C@@]3([C@H]([C@@H]2[C@@H]2N(C(=O)[C@H]12)c1ccc(OC)cc1)c1ccccc1)C(=O)c1ccccc1OC3)c1ccccc1.[Se](C[C@@H]1N2O[C@]3([C@@H]([C@H]2[C@H]2N(C(=O)[C@@H]12)c1ccc(OC)cc1)c1ccccc1)C(=O)c1ccccc1OC3)c1ccccc1
• Title of publication: 1-(4-Methoxyphenyl)-7-phenyl-3-(phenylselenylmethyl)perhydroisoxazolo[2',3':1,2]pyrrolo[3,4-<i>b</i>]azetidine-6-spiro-2'-chroman-2,4'-dione
• 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: 5
• Pages of publication: o851 - o852
• a: 14.0886 ± 0.0005 Å
• b: 10.6813 ± 0.0004 Å
• c: 19.4744 ± 0.0007 Å
• α: 90°
• β: 92.721 ± 0.002°
• γ: 90°
• Cell volume: 2927.29 ± 0.18 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: 0.0958
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes