Information card for entry 4120042

Structure parameters

• Chemical name: 3S,5R,7R,8R,11R-8-Hydroxy-3-benzyl-8-methyl-5-(4-oxo-3H-quinazolin-3-yl)- 9,10-benzo-2-oxo-1,4-diazatricyclo[5.3.1.0^4,11^]undec-9-ene
• Formula: C29 H26 N4 O3
• Calculated formula: C29 H26 N4 O3
• SMILES: O[C@@]1([C@H]2[C@@H]3N([C@@H](Cc4ccccc4)C(=O)N3c3c1cccc3)[C@H](n1c(=O)c3ccccc3nc1)C2)C.O[C@]1([C@@H]2[C@H]3N([C@H](Cc4ccccc4)C(=O)N3c3c1cccc3)[C@@H](n1c(=O)c3ccccc3nc1)C2)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: 8.4006 ± 0.0001 Å
• b: 11.4567 ± 0.0002 Å
• c: 13.1736 ± 0.0002 Å
• α: 78.692 ± 0.001°
• β: 72.13 ± 0.001°
• γ: 89.492 ± 0.001°
• Cell volume: 1181.49 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No