Information card for entry 2212866

Structure parameters

• Chemical name: 3-(2-Chloro-4-hydroxyphenyl)-1-thioisocoumarin
• Formula: C15 H9 Cl O2 S
• Calculated formula: C15 H9 Cl O2 S
• SMILES: Clc1c(c2oc(=S)c3ccccc3c2)ccc(O)c1
• Title of publication: 3-(2-Chloro-4-hydroxyphenyl)-1-thioisocoumarin
• Authors of publication: Saeed, Aamer; Ritch, Jamie S.; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1701 - o1703
• a: 7.177 ± 0.003 Å
• b: 10.662 ± 0.008 Å
• c: 16.238 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1242.6 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes