Information card for entry 4036108

Structure parameters

• Formula: C19 H16 Cl N3 O3
• Calculated formula: C19 H16 Cl N3 O3
• SMILES: Cl[C@@H]([C@@H](c1ccccc1)CN(=O)=O)C(=O)c1n(c2ccccc2)ccn1
• Title of publication: Development and Application of α-Heteroatom Ketones in Asymmetric Michael Reaction with β-trans-Nitroalkenes.
• Authors of publication: Yang, Dongxu; Li, Dan; Wang, Linqing; Zhao, Depeng; Wang, Rui
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 9
• Pages of publication: 4336 - 4348
• a: 8.1338 ± 0.0005 Å
• b: 10.2777 ± 0.0006 Å
• c: 21.8101 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1823.25 ± 0.17 ų
• Cell temperature: 294.29 ± 0.1 K
• Ambient diffraction temperature: 294.29 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1142
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No