Information card for entry 4109219

Structure parameters

• Formula: C18 H25 Cl N2 O6
• Calculated formula: C18 H25 Cl N2 O6
• SMILES: Clc1ccc(cc1)[C@@H](NC(=O)OC(C)(C)C)[C@H](N(=O)=O)C(=O)OC(C)(C)C
• Title of publication: Chiral Proton Catalysis: Enantioselective Brønsted Acid Catalyzed Additions of Nitroacetic Acid Derivatives as Glycine Equivalents
• Authors of publication: Anand Singh; Ryan A. Yoder; Bo Shen; Jeffrey N. Johnston
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 3466 - 3467
• a: 9.7132 ± 0.0006 Å
• b: 12.2015 ± 0.0007 Å
• c: 17.9219 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2124 ± 0.2 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 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: 0.0692
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No