Information card for entry 4022131

Structure parameters

• Formula: C28 H38 N2 O9
• Calculated formula: C28 H38 N2 O9
• SMILES: O(C(=O)c1ccccc1)[C@@H]([C@H](OC(=O)c1ccccc1)C(=O)[O-])C(=O)[O-].[NH3+][C@@H]1C[C@](C[NH3+])(CC(C1)(C)C)C.O
• 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: 8.3084 ± 0.0002 Å
• b: 9.5793 ± 0.0002 Å
• c: 35.8757 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2855.3 ± 0.12 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: 0.0471
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No