Information card for entry 1540592

Structure parameters

• Formula: C12 H12 O2
• Calculated formula: C12 H12 O2
• SMILES: c1cccc(C2=CC(OC2=O)(C)C)c1
• Title of publication: Synergistic Acid-Promoted Synthesis of Highly Substituted Butenolides via the Annulation of Keto Acids and Tertiary Alcohols.
• Authors of publication: Mao, Wenbin; Zhu, Chen
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 5710 - 5713
• a: 11.418 ± 0.006 Å
• b: 10.794 ± 0.006 Å
• c: 17.585 ± 0.01 Å
• α: 90°
• β: 102.207 ± 0.019°
• γ: 90°
• Cell volume: 2118 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1199
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No