Information card for entry 4120049

Structure parameters

• Chemical name: 3S,7R,8R,11R-8-Hydroxy-3-benzyl-8-methyl-5-(4-methylbenzenesulfonylimino)- 9,10-benzo-2-oxo-1,4 diazatricyclo[5.3.1.0^4,11^]undec-9-ene
• Formula: C28 H27 N3 O4 S
• Calculated formula: C28 H27 N3 O4 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)/N=C1/N2[C@@H](Cc3ccccc3)C(=O)N3c4ccccc4[C@](O)([C@H](C1)[C@H]23)C.S(=O)(=O)(c1ccc(C)cc1)/N=C1/N2[C@H](Cc3ccccc3)C(=O)N3c4ccccc4[C@@](O)([C@@H](C1)[C@@H]23)C
• 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: 9.787 ± 0.0004 Å
• b: 11.8447 ± 0.0004 Å
• c: 12.9653 ± 0.0005 Å
• α: 79.792 ± 0.002°
• β: 72.436 ± 0.002°
• γ: 83.902 ± 0.002°
• Cell volume: 1408.01 ± 0.09 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: 0.0404
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No