Information card for entry 1520519

Structure parameters

• Formula: C13 H12 Cl N O4
• Calculated formula: C13 H12 Cl N O4
• SMILES: O1[C@@](C=CC1=O)(C)[C@@H](CN(=O)=O)c1ccc(cc1)Cl
• Title of publication: Catalytic Activity of epi-Quinine-Derived 3,5-Bis(trifluoromethyl)benzamide in Asymmetric Nitro-Michael Reaction of Furanones.
• Authors of publication: Sekikawa, Tohru; Kitaguchi, Takayuki; Kitaura, Hayato; Minami, Tatsuya; Hatanaka, Yasuo
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 3026 - 3029
• a: 7.9023 ± 0.0018 Å
• b: 12.49 ± 0.003 Å
• c: 12.9 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1273.2 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No