Information card for entry 4027405

Structure parameters

• Formula: C13 H18 N2 O
• Calculated formula: C13 H18 N2 O
• SMILES: O=C1NCCCN([C@@H](C1)c1ccccc1)C
• 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: 6.0474 ± 0.0002 Å
• b: 6.8974 ± 0.0002 Å
• c: 13.9812 ± 0.0004 Å
• α: 90°
• β: 96.696 ± 0.003°
• γ: 90°
• Cell volume: 579.2 ± 0.03 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: 0.0351
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0018
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No