Information card for entry 4027406

Structure parameters

• Formula: C14 H20 N2 O2
• Calculated formula: C14 H20 N2 O2
• SMILES: OCN1C(=O)C[C@H](N(CCC1)C)c1ccccc1
• Title of publication: Asymmetric Syntheses of the Homalium Alkaloids (-)-(S,S)-Homaline and (-)-(R,R)-Hopromine
• Authors of publication: Stephen G. Davies; James A. Lee; Paul M. Roberts; Jeffrey P. Stonehouse; James E. Thomson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7028 - 7045
• a: 6.0224 ± 0.0003 Å
• b: 6.8706 ± 0.0003 Å
• c: 15.3642 ± 0.0006 Å
• α: 90°
• β: 93.565 ± 0.002°
• γ: 90°
• Cell volume: 634.5 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0582
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.1052
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9669
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No