Information card for entry 8105220

Structure parameters

• Formula: C45 H48 N2 O5
• Calculated formula: C45 H48 N2 O5
• Title of publication: The crystal structure of 3,10-bis(4-methoxyphenyl)-6,12-dibenzyl-2,9-acetyl-6,12-diazapentacyclo[6.3.1.02,7.04,11.05,9]dodecane – acetone (1/1), C45H48N2O5
• Authors of publication: Wang, Xiaoxia; Zhang, Danyang; Zhuang, Pengyu; Zhang, Yao; Xu, Jiale
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 569 - 570
• a: 21.3971 ± 0.0008 Å
• b: 15.2249 ± 0.0006 Å
• c: 11.261 ± 0.0005 Å
• α: 90°
• β: 92.125 ± 0.004°
• γ: 90°
• Cell volume: 3666 ± 0.3 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: 0.0732
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No