Information card for entry 8000126

Structure parameters

• Formula: C15 H16 O4
• Calculated formula: C15 H16 O4
• SMILES: O(C1=CC=COC(c2c1c(OC)ccc2)C)C(=O)C
• Title of publication: Peri-selectivity in Thermolysis of Acyloxybenzocyclobutenes Possessing α,β-Unsaturated Carbonyl Group: Synthesis of 2-Benzoxocin Derivatives
• Authors of publication: Hamura, Toshiyuki; Kawano, Nobuyuki; Matsumoto, Takashi; Suzuki, Keisuke
• Journal of publication: Chemistry Letters
• Year of publication: 2006
• Journal volume: 35
• Journal issue: 7
• Pages of publication: 730
• a: 7.1817 ± 0.0015 Å
• b: 7.7763 ± 0.0014 Å
• c: 12.0743 ± 0.0015 Å
• α: 106.954 ± 0.005°
• β: 95.431 ± 0.007°
• γ: 96.397 ± 0.011°
• Cell volume: 635.23 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No