Information card for entry 1540602

Structure parameters

• Formula: C13 H12 O2
• Calculated formula: C13 H12 O2
• SMILES: O=C1OC(=C\c2ccccc2C)/C(=C1)C
• Title of publication: SilverCatalyzed Cascade Carboxylation and Cyclization of Trimethyl(2-methylenebut-3-yn-1-yl)silane Derivatives.
• Authors of publication: Sekine, Kohei; Sadamitsu, Yuta; Yamada, Tohru
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 5706 - 5709
• a: 8.1069 ± 0.0011 Å
• b: 8.3799 ± 0.0011 Å
• c: 8.9188 ± 0.0011 Å
• α: 102.823 ± 0.004°
• β: 100.864 ± 0.004°
• γ: 113.21 ± 0.004°
• Cell volume: 516.59 ± 0.12 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: 0.0535
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: (MoKα)
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No