Information card for entry 4038927

Structure parameters

• Formula: C12 H10 Cl2 O3
• Calculated formula: C12 H10 Cl2 O3
• Title of publication: Correction to "Metal-Free Synthesis of 4-Chloroisocoumarins by TMSCl-Catalyzed NCS-Induced Chlorinative Annulation of 2-Alkynylaryloate Esters".
• Authors of publication: Norseeda, Krissada; Chaisan, Nattawadee; Thongsornkleeb, Charnsak; Tummatorn, Jumreang; Ruchirawat, Somsak
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 10.818 ± 0.005 Å
• b: 10.444 ± 0.005 Å
• c: 10.9 ± 0.005 Å
• α: 90°
• β: 105.617 ± 0.017°
• γ: 90°
• Cell volume: 1186.1 ± 1 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0372
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No