Information card for entry 4022135

Structure parameters

• Formula: C26 H34 N2 O4
• Calculated formula: C26 H34 N2 O4
• SMILES: O(C(=O)N[C@@H]1C[C@@](CC(C1)(C)C)(CNC(=O)OCc1ccccc1)C)Cc1ccccc1.O(C(=O)N[C@H]1C[C@](CC(C1)(C)C)(CNC(=O)OCc1ccccc1)C)Cc1ccccc1
• 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: 9.6765 ± 0.0003 Å
• b: 10.3148 ± 0.0005 Å
• c: 12.63 ± 0.0005 Å
• α: 74.201 ± 0.001°
• β: 83.154 ± 0.001°
• γ: 75.354 ± 0.001°
• Cell volume: 1171.86 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1067
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No