Information card for entry 4022133

Structure parameters

• Formula: C20 H38 N2 O4
• Calculated formula: C20 H38 N2 O4
• SMILES: O(C(=O)N[C@@H]1C[C@@](CC(C1)(C)C)(CNC(=O)OC(C)(C)C)C)C(C)(C)C.O(C(=O)N[C@H]1C[C@](CC(C1)(C)C)(CNC(=O)OC(C)(C)C)C)C(C)(C)C
• 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: 10.1031 ± 0.0007 Å
• b: 11.3618 ± 0.0007 Å
• c: 40.919 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4697.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.219
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.2073
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No