Information card for entry 4022141

Structure parameters

• Formula: C40 H42 N2 O4
• Calculated formula: C40 H42 N2 O4
• SMILES: O(C(=O)NC[C@@]1(C[C@H](NC(=O)OCC2c3c(c4c2cccc4)cccc3)CC(C1)(C)C)C)CC1c2c(c3c1cccc3)cccc2.O(C(=O)NC[C@]1(C[C@@H](NC(=O)OCC2c3c(c4c2cccc4)cccc3)CC(C1)(C)C)C)CC1c2c(c3c1cccc3)cccc2
• 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: 9.8 ± 0.001 Å
• b: 28.333 ± 0.001 Å
• c: 12.161 ± 0.001 Å
• α: 90°
• β: 98.82 ± 0.01°
• γ: 90°
• Cell volume: 3336.7 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.2167
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No