Information card for entry 4120048

Structure parameters

• Chemical name: 3R,7S,8S,11S-8-Hydroxy-8-methyl-3-phenyl-5-(4-methylbenzenesulfonylimino)- 9,10-benzo-2-oxo-1,4-diazatricyclo[5.3.1.0^4,11^]undec-9-ene
• Formula: C27 H25 N3 O4 S
• Calculated formula: C27 H25 N3 O4 S
• SMILES: S(=O)(=O)(/N=C\1N2[C@H]3N(c4ccccc4[C@](O)(C)[C@H]3C1)C(=O)[C@H]2c1ccccc1)c1ccc(C)cc1.S(=O)(=O)(/N=C\1N2[C@@H]3N(c4ccccc4[C@@](O)(C)[C@@H]3C1)C(=O)[C@@H]2c1ccccc1)c1ccc(C)cc1
• Title of publication: Photoassisted Synthesis of Enantiopure Alkaloid Mimics Possessing Unprecedented Polyheterocyclic Cores
• Authors of publication: N.N. Bhuvan Kumar; Olga A. Mukhina; Andrei G. Kutateladze
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 9608 - 9611
• a: 9.6538 ± 0.0005 Å
• b: 11.8172 ± 0.0006 Å
• c: 12.9212 ± 0.0006 Å
• α: 102.926 ± 0.002°
• β: 109.315 ± 0.002°
• γ: 94.956 ± 0.002°
• Cell volume: 1335.07 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No