Information card for entry 1503852

Structure parameters

• Formula: C13 H7 Cl2 N O4
• Calculated formula: C13 H7 Cl2 N O4
• SMILES: Clc1cc2C(=O)N(C(=O)c2cc1Cl)[C@@H]1OCC(=O)C=C1
• Title of publication: Asymmetric total synthesis of the iridoid beta-glucoside (+)-geniposide via phosphine organocatalysis.
• Authors of publication: Jones, Regan A.; Krische, Michael J.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 1849 - 1851
• a: 4.266 ± 0.0005 Å
• b: 14.4142 ± 0.0016 Å
• c: 20.684 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1271.9 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.161
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No