Information card for entry 4026498

Structure parameters

• Formula: C12 H12 Cl N O5
• Calculated formula: C12 H12 Cl N O5
• SMILES: Clc1ccc([C@@](O)(C(=O)NC=O)C(=O)OCC)cc1
• Title of publication: Enantioselective Synthesis of Tertiary Alcohols through a Zirconium-Catalyzed Friedel-Crafts Alkylation of Pyrroles with α-Ketoesters
• Authors of publication: Gonzalo Blay; Isabel Fernández; M. Carmen Muñoz; José R. Pedro; Alejandro Recuenco; Carlos Vila
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6286 - 6294
• a: 8.656 ± 0.0004 Å
• b: 5.919 ± 0.0002 Å
• c: 13.168 ± 0.0005 Å
• α: 90°
• β: 104.521 ± 0.002°
• γ: 90°
• Cell volume: 653.11 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0427
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No