Information card for entry 2017670

Structure parameters

• Chemical name: 5-(3,4-Dimethoxybenzyl)-7-isopropyl-1,3,5-triazepane-2,6-dione acetonitrile solvate
• Formula: C18 H26 N4 O4
• Calculated formula: C18 H26 N4 O4
• SMILES: N1[C@H](C(=O)N(CNC1=O)Cc1ccc(c(c1)OC)OC)C(C)C.CC#N
• Title of publication: 5-(3,4-Dimethoxybenzyl)-7-isopropyl-1,3,5-triazepane-2,6-dione acetonitrile solvate refined using a multipolar atom model
• Authors of publication: Ejsmont, Krzysztof; Boeglin, Joel; Didierjean, Claude; Guichard, Gilles; Jelsch, Christian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o292 - o294
• a: 7.009 ± 0.0002 Å
• b: 10.504 ± 0.0003 Å
• c: 25.562 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1881.94 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0253
• Weighted residual factors for all reflections included in the refinement: 0.0266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.651
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes