Information card for entry 4120044

Structure parameters

• Chemical name: 9R,10R,14S,18R-9-Hydroxy-14-(4-(1H-pyrrol-1-yl)butyl)-5- (4-methylbenzenesulfonylimino)-1,17-benzo-15-oxo-13,16- diazapentacyclo[7.7.1.110,16.013,18.05,17]octadec- 1,3,5(17)-triene
• Formula: C31 H34 N4 O4 S
• Calculated formula: C31 H34 N4 O4 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)/N=C/1C[C@@H]2[C@H]3N(C(=O)[C@H](CCCCn4cccc4)N13)c1cccc3c1[C@@]2(O)CCC3.S(=O)(=O)(c1ccc(cc1)C)/N=C/1C[C@H]2[C@@H]3N(C(=O)[C@@H](CCCCn4cccc4)N13)c1cccc3c1[C@]2(O)CCC3
• 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: 9.5559 ± 0.0005 Å
• b: 11.9955 ± 0.0007 Å
• c: 13.3585 ± 0.0007 Å
• α: 96.649 ± 0.003°
• β: 109.34 ± 0.002°
• γ: 100.316 ± 0.003°
• Cell volume: 1395.98 ± 0.14 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: 0.055
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.2249
• Weighted residual factors for all reflections included in the refinement: 0.245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No