Information card for entry 4022138

Structure parameters

• Formula: C24 H28 Cl2 N2 O2
• Calculated formula: C24 H28 Cl2 N2 O2
• SMILES: Clc1cc(/C=N/C[C@]2(CC(C[C@@H](/N=C/c3cc(Cl)ccc3O)C2)(C)C)C)c(O)cc1
• Title of publication: Enantiomerically Pure Isophorone Diamine [3-(Aminomethyl)-3,5,5-trimethylcyclohexylamine]: A Chiral 1,4-Diamine Building Block Made Available on Large Scale
• Authors of publication: Albrecht Berkessel; Katrin Roland; Michael Schröder; Jörg M. Neudörfl; Johann Lex
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9312 - 9318
• a: 6.0048 ± 0.0003 Å
• b: 14.5084 ± 0.001 Å
• c: 25.355 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2209 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0905
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No