Information card for entry 1503866

Structure parameters

• Formula: C14 H13 Cl O2
• Calculated formula: C14 H13 Cl O2
• SMILES: ClC(=C)/C(=C\C=C\c1ccccc1)C(=O)OC
• 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: 7.9734 ± 0.0005 Å
• b: 16.9107 ± 0.001 Å
• c: 9.8279 ± 0.0006 Å
• α: 90°
• β: 99.353 ± 0.002°
• γ: 90°
• Cell volume: 1307.54 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0477
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No