Information card for entry 1506111

Structure parameters

• Formula: C13 H25 N O
• Calculated formula: C13 H25 N O
• SMILES: OC1[C@@H]2CN(C[C@H]1CCCC2)C(C)(C)C.OC1[C@H]2CN(C[C@@H]1CCCC2)C(C)(C)C
• Title of publication: Double-Mannich annulation of cyclic ketones using N,N-Bis(ethoxymethyl)alkylamine reagents.
• Authors of publication: Halliday, Jill I.; Chebib, Mary; Turner, Peter; McLeod, Malcolm D.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 15
• Pages of publication: 3399 - 3401
• a: 13.1985 ± 0.0015 Å
• b: 13.4944 ± 0.0015 Å
• c: 13.9409 ± 0.0016 Å
• α: 65.224 ± 0.002°
• β: 68.024 ± 0.002°
• γ: 67.455 ± 0.002°
• Cell volume: 2013.5 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1147
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2031
• Weighted residual factors for all reflections included in the refinement: 0.2188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.381
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No