Information card for entry 8105966

Structure parameters

• Formula: C41.5 H41 N2 O2.5
• Calculated formula: C41.5 H41 N2 O2.5
• SMILES: O=C([C@]12[C@H]3N([C@@H]4[C@@]5([C@@H]([C@H]3[C@H]([C@H]1c1ccccc1)[C@@H]5N([C@H]24)Cc1ccccc1)c1ccccc1)C(=O)C)Cc1ccccc1)C.O=C([C@]12[C@@H]3N([C@@H]4[C@H]([C@@H]1c1ccccc1)[C@H]1[C@@H]([C@@]4([C@@H]3N([C@@H]21)Cc1ccccc1)C(=O)C)c1ccccc1)Cc1ccccc1)C.O=C(C)C
• Title of publication: Crystal structure of dimethyl 3,12-dibenzyl-6,10-diphenyl-3,12-diazapentacyclo [6.3.1.02.7.04.11.05.9]-dodecane-7,11-dicarboxylate — acetone (2/1), C40H38N2O2 ⋅ 0.5C3H6O
• Authors of publication: Wang, Ya-Nan; Wu, Yan; Tian, Ye
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 6
• Pages of publication: 1163 - 1166
• a: 21.705 ± 0.008 Å
• b: 18.455 ± 0.006 Å
• c: 17.774 ± 0.007 Å
• α: 90°
• β: 112.216 ± 0.006°
• γ: 90°
• Cell volume: 6591 ± 4 ų
• Cell temperature: 128.15 K
• Ambient diffraction temperature: 128.15 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: 0.0907
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No