Information card for entry 7152433

Structure parameters

• Formula: C17 H14 Cl N O4
• Calculated formula: C17 H14 Cl N O4
• SMILES: c1(ccc(cc1)[C@H]1CC(=O)[C@@H]1[C@@H](c1ccc(cc1)N(=O)=O)O)Cl.c1(ccc(cc1)[C@@H]1CC(=O)[C@H]1[C@H](c1ccc(cc1)N(=O)=O)O)Cl
• Title of publication: Very high stereoselectivity in organocatalyzed desymmetrizing aldol reactions of 3-substituted cyclobutanones.
• Authors of publication: Aitken, David J.; Bernard, Angela M.; Capitta, Francesca; Frongia, Angelo; Guillot, Régis; Ollivier, Jean; Piras, Pier Paolo; Secci, Francesco; Spiga, Marco
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 26
• Pages of publication: 5045 - 5048
• a: 8.7119 ± 0.0013 Å
• b: 12.724 ± 0.0018 Å
• c: 15.85 ± 0.002 Å
• α: 66.646 ± 0.003°
• β: 80.311 ± 0.003°
• γ: 70.794 ± 0.003°
• Cell volume: 1521.8 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No