Information card for entry 4022829

Structure parameters

• Common name: 2,3-Dibenzyl-1-oxo-2,3,3a,4,8,8a-hexahydro-1h-2,4a-diaza-s-indacine- 4,5,6-tricarboxylic acid 4-ethyl ester 5,6-dimethylester (3S, 3aR, 4R, 8aR)
• Formula: C31 H32 N2 O7
• Calculated formula: C31 H32 N2 O7
• SMILES: O=C1N([C@H]([C@H]2[C@H]1Cc1n(c(c(c1)C(=O)OC)C(=O)OC)[C@H]2C(=O)OCC)Cc1ccccc1)Cc1ccccc1
• Title of publication: An Azomethine Ylide Approach to Complex Alkaloid-like Heterocycles
• Authors of publication: William V. Murray; David Francois; Amy Maden; Ignatius Turchi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3097 - 3099
• a: 7.2244 ± 0.0012 Å
• b: 11.634 ± 0.002 Å
• c: 16.513 ± 0.003 Å
• α: 81.619 ± 0.003°
• β: 84.219 ± 0.003°
• γ: 89.985 ± 0.003°
• Cell volume: 1366 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No