Information card for entry 7154464

Structure parameters

• Chemical name: (4R,6R)-6-(aminomethyl)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-en-6-ol
• Formula: C11 H19 N O
• Calculated formula: C11 H19 N O
• SMILES: O[C@]1(C(=CC[C@H](C1)C(=C)C)C)CN
• Title of publication: A practical deca-gram scale ring expansion of (R)-(-)-carvone to (R)-(+)-3-methyl-6-isopropenyl-cyclohept-3-enone-1.
• Authors of publication: Alves, Leandro de C; Desiderá, André L; de Oliveira, Kleber T.; Newton, Sean; Ley, Steven V.; Brocksom, Timothy J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 28
• Pages of publication: 7633 - 7642
• a: 7.7588 ± 0.0003 Å
• b: 5.5583 ± 0.0002 Å
• c: 12.2776 ± 0.0006 Å
• α: 90°
• β: 97.98 ± 0.002°
• γ: 90°
• Cell volume: 524.35 ± 0.04 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No