Information card for entry 1507395

Structure parameters

• Formula: C13 H13 Cl O2
• Calculated formula: C13 H13 Cl O2
• SMILES: Cl/C(=C1\C(=O)OC1C(C)C)c1ccccc1
• Title of publication: Mild and efficient synthesis of (Z)-alpha-chloroalkylidene-beta-lactones via the PdCl2-catalyzed cyclocarbonylation of 2-alkynols.
• Authors of publication: Ma, Shengming; Wu, Bin; Zhao, Shimin
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 23
• Pages of publication: 4429 - 4432
• a: 9.8786 ± 0.0013 Å
• b: 18.626 ± 0.002 Å
• c: 13.562 ± 0.0017 Å
• α: 90°
• β: 101.777 ± 0.003°
• γ: 90°
• Cell volume: 2442.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.806
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No