Information card for entry 1513394

Structure parameters

• Formula: C8 H12 O4
• Calculated formula: C8 H12 O4
• SMILES: O1[C@@H](C)C(=O)[C@H]([C@@](O)(C1=O)C)C
• Title of publication: Stereoselective titanium-mediated aldol reactions of a chiral lactate-derived ethyl ketone with ketones.
• Authors of publication: Alcoberro, Sandra; Gómez-Palomino, Alejandro; Solà, Ricard; Romea, Pedro; Urpí, Fèlix; Font-Bardia, Mercè
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 584 - 587
• a: 7.4523 ± 0.0008 Å
• b: 5.5812 ± 0.0005 Å
• c: 10.725 ± 0.001 Å
• α: 90°
• β: 104.486 ± 0.005°
• γ: 90°
• Cell volume: 431.9 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No