Information card for entry 4120043

Structure parameters

• Chemical name: 9R,10R,14S,18R-9-Hydroxy-14-methyl-5-(4-methylbenzenesulfonylimino)- 1,17-benzo-15-oxo-13,16-diazapentacyclo[7.7.1.1^10,16^.0^13,18^.0^5,17^] octadec-1,3,5(17)-triene
• Formula: C24 H25 N3 O4 S
• Calculated formula: C24 H25 N3 O4 S
• SMILES: S(=O)(=O)(/N=C\1N2[C@@H]3N(c4cccc5CCC[C@](O)(c45)[C@@H]3C1)C(=O)[C@@H]2C)c1ccc(C)cc1.S(=O)(=O)(/N=C\1N2[C@H]3N(c4cccc5CCC[C@@](O)(c45)[C@H]3C1)C(=O)[C@H]2C)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: 12.8718 ± 0.0006 Å
• b: 17.5734 ± 0.0008 Å
• c: 11.9558 ± 0.0006 Å
• α: 90°
• β: 114.932 ± 0.001°
• γ: 90°
• Cell volume: 2452.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.779
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No