Information card for entry 7152432

Structure parameters

• Formula: C17 H14 Cl N O5
• Calculated formula: C17 H14 Cl N O5
• SMILES: c1(ccc(cc1)[C@H]1CC(=O)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: 9.2365 ± 0.0004 Å
• b: 9.7935 ± 0.0004 Å
• c: 17.7681 ± 0.0008 Å
• α: 90°
• β: 101.569 ± 0.003°
• γ: 90°
• Cell volume: 1574.61 ± 0.12 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.1446
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No