Information card for entry 2207720

Structure parameters

• Chemical name: 1-Acetyl-2a,8b-dichloro-1-methoxy-1,2,2a,8b-tetrahydro-3H- cyclobuta[c]chromen-3-one
• Formula: C14 H12 Cl2 O4
• Calculated formula: C14 H12 Cl2 O4
• SMILES: Cl[C@]12C[C@@](OC)(C(=O)C)[C@]2(Cl)c2c(OC1=O)cccc2.Cl[C@@]12C[C@](OC)(C(=O)C)[C@@]2(Cl)c2c(OC1=O)cccc2
• Title of publication: 1-Acetyl-2a,8b-dichloro-1-methoxy-1,2,2a,8b-tetrahydro-3<i>H</i>-cyclobuta[<i>c</i>]chromen-3-one
• Authors of publication: Zhi-Feng Lu; Hui-Ying An; Wen-Jie Wang; Shan Lu; Jian-Hua Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o177 - o178
• a: 12.678 ± 0.003 Å
• b: 8.736 ± 0.0017 Å
• c: 13.185 ± 0.003 Å
• α: 90°
• β: 107.09 ± 0.03°
• γ: 90°
• Cell volume: 1395.8 ± 0.6 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: 0.0833
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes