Information card for entry 1503865

Structure parameters

• Formula: C12 H10 O2
• Calculated formula: C12 H10 O2
• SMILES: O=C(OC)C(=C\c1ccccc1)\C#C
• Title of publication: Efficient highly selective synthesis of methyl 2-(ethynyl)alk-2(E)-enoates and 2-(1'-chlorovinyl)alk-2(Z)-enoates from 2-(methoxycarbonyl)-2,3-allenols.
• Authors of publication: Deng, Youqian; Jin, Xin; Fu, Chunling; Ma, Shengming
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 2169 - 2172
• a: 9.4588 ± 0.0014 Å
• b: 9.6985 ± 0.0014 Å
• c: 11.9322 ± 0.0017 Å
• α: 74.013 ± 0.002°
• β: 88.98 ± 0.003°
• γ: 70.029 ± 0.002°
• Cell volume: 985.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0829
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1959
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No