Information card for entry 4120051

Structure parameters

• Formula: C22 H25 N3 O2
• Calculated formula: C22 H25 N3 O2
• SMILES: O[C@@]1([C@@H]2C[C@H]3c4n(ccc4)CCCC[C@H]4C(=O)N(c5c1cccc5)[C@H]2N34)C.O[C@]1([C@H]2C[C@@H]3c4n(ccc4)CCCC[C@@H]4C(=O)N(c5c1cccc5)[C@@H]2N34)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: 11.7152 ± 0.0007 Å
• b: 9.8987 ± 0.0006 Å
• c: 16.2461 ± 0.001 Å
• α: 90°
• β: 97.67 ± 0.003°
• γ: 90°
• Cell volume: 1867.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.2094
• Weighted residual factors for all reflections included in the refinement: 0.2281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No