Information card for entry 8106639

Structure parameters

• Formula: C28 H29 N3 O2
• Calculated formula: C28 H29 N3 O2
• Title of publication: Crystal structure of 2-(4-(2-(4-benzylpiperazin-1-yl)ethyl)benzyl)isoindoline-1,3-dione, C28H29N3O2
• Authors of publication: Wang, Yujuan; Tao, Li; Cui, Suzhen; Liang, Zhu; Shi, Maojian; Zhou, Jinhui
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 4
• Pages of publication: 675 - 676
• a: 6.7598 ± 0.0009 Å
• b: 10.1294 ± 0.0013 Å
• c: 18.386 ± 0.003 Å
• α: 78.536 ± 0.007°
• β: 83.758 ± 0.008°
• γ: 76.55 ± 0.008°
• Cell volume: 1197.4 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0743
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No