Information card for entry 4022423

Structure parameters

• Chemical name: Ethyl syn-2-hydroxy-2-phenyl-2-(cyclohex-5-en-1-on-2-yl)ethanoate
• Formula: C16 H18 O4
• Calculated formula: C16 H18 O4
• SMILES: O(C(=O)[C@@](O)(c1ccccc1)[C@H]1C(=O)C=CCC1)CC.O(C(=O)[C@](O)(c1ccccc1)[C@@H]1C(=O)C=CCC1)CC
• Title of publication: Steric Factors Direct Baylis-Hillman and Aldol Reactions in Titanium Tetrachloride Mediated Coupling between α-Keto Esters and Cyclohex-2-enone Derivatives
• Authors of publication: Deevi Basavaiah; Bandaru Sreenivasulu; Anumolu Jaganmohan Rao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 5983 - 5991
• a: 8.7653 ± 0.0018 Å
• b: 9.2536 ± 0.0019 Å
• c: 17.751 ± 0.004 Å
• α: 90°
• β: 93.18 ± 0.03°
• γ: 90°
• Cell volume: 1437.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1245
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.2601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No