Information card for entry 4022860

Structure parameters

• Formula: C14 H17 Cl N2 O
• Calculated formula: C14 H17 Cl N2 O
• SMILES: Clc1ccc(cc1)/C=N/N(C1CCCC(=O)C1)C
• Title of publication: Asymmetric Aza-Michael Reactions Catalyzed by Cinchona Alkaloids
• Authors of publication: Dario Perdicchia; Karl Anker Jørgensen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3565 - 3568
• a: 7.19 ± 0.0005 Å
• b: 7.699 ± 0.0005 Å
• c: 24.8499 ± 0.0012 Å
• α: 90°
• β: 90.146 ± 0.003°
• γ: 90°
• Cell volume: 1375.58 ± 0.15 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No