Information card for entry 4023549

Structure parameters

• Formula: C19 H16 O3
• Calculated formula: C19 H16 O3
• SMILES: O=c1oc2c(c(c1)C)c(c(c1OCCc21)c1ccccc1)C
• Title of publication: Lewis Acid-Mediated Reactions of 1-Cyclopropyl-2-arylethanone Derivatives with Allenic Ester, Ethyl Acetoacetate, and Methyl Acrylate
• Authors of publication: Min Shi; Xiang-Ying Tang; Yong-Hua Yang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5311 - 5318
• a: 10.903 ± 0.0018 Å
• b: 16.171 ± 0.003 Å
• c: 8.8944 ± 0.0015 Å
• α: 90°
• β: 109.901 ± 0.003°
• γ: 90°
• Cell volume: 1474.6 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No