Information card for entry 4103529

Structure parameters

• Formula: C6 H8 N2 O
• Calculated formula: C6 H8 N2 O
• SMILES: n1c2n(cc1)CC[C@H]2O
• Title of publication: Chiral Bicycle Imidazole Nucleophilic Catalysts: Rational Design, Facile Synthesis, and Successful Application in Asymmetric Steglich Rearrangement
• Authors of publication: Zhenfeng Zhang; Fang Xie; Jia Jia; Wanbin Zhang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15939 - 15941
• a: 7.661 ± 0.0015 Å
• b: 10.065 ± 0.002 Å
• c: 16.229 ± 0.003 Å
• α: 90°
• β: 91.179 ± 0.011°
• γ: 90°
• Cell volume: 1251.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No