Information card for entry 4028771

Structure parameters

• Formula: C15 H20 N2 O
• Calculated formula: C15 H20 N2 O
• SMILES: O1CCN([C@H]([C@H]2NC2)/C=C/c2ccccc2)CC1
• Title of publication: Stereocontrolled Synthesis of 1,2- and 1,3-Diamine Building Blocks from Aziridine Aldehyde Dimers
• Authors of publication: Sean K. Liew; Zhi He; Jeffrey D. St. Denis; Andrei K. Yudin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11637 - 11645
• a: 8.6341 ± 0.0003 Å
• b: 5.2309 ± 0.0002 Å
• c: 15.231 ± 0.0006 Å
• α: 90°
• β: 95.623 ± 0.002°
• γ: 90°
• Cell volume: 684.58 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0276
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No