Information card for entry 8105722

Structure parameters

• Formula: C42 H42 N2 O4
• Calculated formula: C42 H42 N2 O4
• SMILES: O(C(=O)[C@@]12[C@@H]3N(c4ccc(C)cc4)[C@H]4[C@H]5[C@@H]3N([C@@H]1[C@@]([C@H]4[C@@H]2c1ccccc1)([C@@H]5c1ccccc1)C(=O)OCC)c1ccc(cc1)C)CC.O(C(=O)[C@]12[C@H]3N(c4ccc(C)cc4)[C@@H]4[C@@H]5[C@H]3N([C@H]1[C@]([C@@H]4[C@H]2c1ccccc1)([C@H]5c1ccccc1)C(=O)OCC)c1ccc(cc1)C)CC
• Title of publication: Crystal structure of diethyl 4,6-diphenyl-1,9-di-p-tolylhexahydro-3H-2,7,3,5-(epimethanetriyliminomethanetriyl)cyclopenta[b]pyridine-3,5(2H)-dicarboxylate, C42H42N2O4
• Authors of publication: Fan, Shuai; Zhang, Qian; Lv, Xu-Dong; Jin, Yuan-Yuan; Yang, Zhao-Yong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 3
• Pages of publication: 455 - 457
• a: 9.309 ± 0.003 Å
• b: 14.191 ± 0.005 Å
• c: 14.918 ± 0.005 Å
• α: 69.221 ± 0.004°
• β: 82.384 ± 0.005°
• γ: 72.805 ± 0.004°
• Cell volume: 1759.3 ± 1 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: 0.1449
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No