Information card for entry 4120050

Structure parameters

• Chemical name: 3S,7R,8R,11R-8-Hydroxy-3-benzyl-8-methyl-5-(4-chlorobenzenesulfonylimino)- 9,10-benzo-2-oxo-1,4 diazatricyclo[5.3.1.0^4,11^]undec-9-ene
• Formula: C27 H24 Cl N3 O4 S
• Calculated formula: C27 H24 Cl N3 O4 S
• SMILES: Clc1ccc(S(=O)(=O)/N=C2/N3[C@@H](Cc4ccccc4)C(=O)N4c5c([C@](O)([C@H](C2)[C@H]34)C)cccc5)cc1.Clc1ccc(S(=O)(=O)/N=C2/N3[C@H](Cc4ccccc4)C(=O)N4c5c([C@@](O)([C@@H](C2)[C@@H]34)C)cccc5)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: 8.8046 ± 0.0003 Å
• b: 30.0897 ± 0.0011 Å
• c: 9.3901 ± 0.0003 Å
• α: 90°
• β: 105.62 ± 0.002°
• γ: 90°
• Cell volume: 2395.82 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No