Information card for entry 4022139

Structure parameters

• Formula: C24 H34 N2 O4 S2
• Calculated formula: C24 H34 N2 O4 S2
• SMILES: S(=O)(=O)(c1ccc(C)cc1)N[C@@H]1CC(C[C@](CNS(=O)(=O)c2ccc(cc2)C)(C1)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: 9.9193 ± 0.0002 Å
• b: 10.3077 ± 0.0002 Å
• c: 24.8012 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2535.8 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0656
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No