Information card for entry 2219465

Structure parameters

• Chemical name: 3-[(<i>R</i>)-3,3-Dichloro-2-hydroxypropyl]-8-hydroxy-6-methoxy-\ 1<i>H</i>-isochromen-1-one
• Formula: C13 H12 Cl2 O5
• Calculated formula: C13 H12 Cl2 O5
• SMILES: c1(=O)c2c(cc(cc2cc(C[C@H](C(Cl)Cl)O)o1)OC)O
• Title of publication: 3-[(<i>R</i>)-3,3-Dichloro-2-hydroxypropyl]-8-hydroxy-6-methoxy-1<i>H</i>-isochromen-1-one
• Authors of publication: Huang, Hua-Rong; Fang, Yan-Xiong; Du, Zhi-Yun; Zhang, Kun; Lin, Yong-Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1801
• a: 9.483 ± 0.003 Å
• b: 6.757 ± 0.002 Å
• c: 10.548 ± 0.003 Å
• α: 90°
• β: 99.217 ± 0.005°
• γ: 90°
• Cell volume: 667.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes