Information card for entry 4101500

Structure parameters

• Formula: C10 H11 Cl N2 O4
• Calculated formula: C10 H11 Cl N2 O4
• SMILES: Clc1ccc(cc1)[C@H](CN(=O)=O)[C@H](N(=O)=O)C
• Title of publication: Asymmetric Michael addition of nitroalkanes to nitroalkenes catalyzed by C2-symmetric tridentate bis(oxazoline) and bis(thiazoline) zinc complexes.
• Authors of publication: Lu, Shao-Feng; Du, Da-Ming; Xu, Jiaxi; Zhang, Shi-Wei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 23
• Pages of publication: 7418 - 7419
• a: 5.9181 ± 0.0012 Å
• b: 7.2067 ± 0.0014 Å
• c: 28.153 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1200.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0718
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0503
• Goodness-of-fit parameter for all reflections included in the refinement: 0.808
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No