Information card for entry 2209316

Structure parameters

• Chemical name: 3-acetyl-6-chloro-2H-chromen-2-one
• Formula: C11 H7 Cl O3
• Calculated formula: C11 H7 Cl O3
• SMILES: Clc1cc2cc(c(=O)oc2cc1)C(=O)C
• Title of publication: 3-Acetyl-6-chloro-2<i>H</i>-chromen-2-one
• Authors of publication: Deepak Chopra; K. N. Venugopal; B. S. Jayashree; T. N. Guru Row
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2310 - o2312
• a: 3.988 ± 0.002 Å
• b: 11.01 ± 0.007 Å
• c: 11.156 ± 0.007 Å
• α: 97.078 ± 0.009°
• β: 90.238 ± 0.01°
• γ: 100.049 ± 0.01°
• Cell volume: 478.5 ± 0.5 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes