Information card for entry 2217858

Structure parameters

• Chemical name: 3-(4-Chlorophenyl)-4-(4-methoxyphenyl)-6-(phenylselenylmethyl)- 2,3,3a,3b,4,5,5a,6,1'',2'',3'',4''-dodecahydroazeto[2',3':3,4]pyrrolo[1,2- <i>b</i>]isoxazole-2-spiro-2''-naphthalene-5,1''-dione
• Formula: C36 H31 Cl N2 O4 Se
• Calculated formula: C36 H31 Cl N2 O4 Se
• SMILES: C1(=O)[C@@H]2[C@@H](C[Se]c3ccccc3)N3[C@@H]([C@@H]2N1c1ccc(cc1)OC)[C@@H]([C@@]1(C(=O)c2ccccc2CC1)O3)c1ccc(cc1)Cl.C1(=O)[C@H]2[C@H](C[Se]c3ccccc3)N3[C@H]([C@H]2N1c1ccc(cc1)OC)[C@H]([C@]1(C(=O)c2ccccc2CC1)O3)c1ccc(cc1)Cl
• Title of publication: 3-(4-Chlorophenyl)-4-(4-methoxyphenyl)-6-(phenylselenylmethyl)-2,3,3a,3b,4,5,5a,6,1'',2'',3'',4''-dodecahydroazeto[2',3':3,4]pyrrolo[1,2-<i>b</i>]isoxazole-2-spiro-2''-naphthalene-5,1''-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: 4
• Pages of publication: o716 - o717
• a: 14.4697 ± 0.0003 Å
• b: 10.9493 ± 0.0003 Å
• c: 19.3011 ± 0.0004 Å
• α: 90°
• β: 94.661 ± 0.001°
• γ: 90°
• Cell volume: 3047.82 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0945
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes