Information card for entry 4022140

Structure parameters

• Formula: C24 H34 N2 O4 S2
• Calculated formula: C24 H34 N2 O4 S2
• SMILES: S(=O)(=O)(NC[C@]1(C[C@H](NS(=O)(=O)c2ccc(cc2)C)CC(C1)(C)C)C)c1ccc(cc1)C.S(=O)(=O)(NC[C@@]1(C[C@@H](NS(=O)(=O)c2ccc(cc2)C)CC(C1)(C)C)C)c1ccc(cc1)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: 8.405 ± 0.0002 Å
• b: 29.088 ± 0.001 Å
• c: 10.4372 ± 0.0004 Å
• α: 90°
• β: 104.443 ± 0.001°
• γ: 90°
• Cell volume: 2471.09 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1357
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No