Information card for entry 4022136

Structure parameters

• Formula: C11 H24 N2 O3
• Calculated formula: C11 H24 N2 O3
• SMILES: [O-]C(=O)NC[C@@]1(CC(C[C@H]([NH3+])C1)(C)C)C.O.[O-]C(=O)NC[C@]1(CC(C[C@@H]([NH3+])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: 7.9954 ± 0.0003 Å
• b: 10.9216 ± 0.0003 Å
• c: 14.4612 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1262.79 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P 21 a b
• Hall space group symbol: P -2b 2a
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No