Information card for entry 1545041

Structure parameters

• Common name: Ethyl 2,2-dimethyl-4-oxo-6-phenyl-2,3-dihydro-4H-pyran-5-carboxylate
• Chemical name: Ethyl 2,2-dimethyl-4-oxo-6-phenyl-2,3-dihydro-4H-pyran-5-carboxylate
• Formula: C16 H17 Cl O4
• Calculated formula: C16 H17 Cl O4
• SMILES: Clc1ccc(cc1)C1=C(C(=O)CC(O1)(C)C)C(=O)OCC
• Title of publication: Ethyl 6-(4-chlorophenyl)-2,2-dimethyl-4-oxo-3,4-dihydro-2<i>H</i>-pyran-5-carboxylate
• Authors of publication: Sharmila, N.; Sundar, T. V.; Sakthivel, P.; Venkatesan, P.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 1
• Pages of publication: x170034
• a: 10.4412 ± 0.0003 Å
• b: 7.6959 ± 0.0002 Å
• c: 20.2651 ± 0.0005 Å
• α: 90°
• β: 102.311 ± 0.002°
• γ: 90°
• Cell volume: 1590.95 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes