Information card for entry 2231217

Structure parameters

• Chemical name: 5-Chloro-6-hydroxy-7,8-dimethylchroman-2-one
• Formula: C11 H11 Cl O3
• Calculated formula: C11 H11 Cl O3
• SMILES: O1c2c(C)c(C)c(O)c(Cl)c2CCC1=O
• Title of publication: 5-Chloro-6-hydroxy-7,8-dimethylchroman-2-one
• Authors of publication: Cameron, Scott A.; Goswami, Shailesh K.; Hanton, Lyall R.; McAdam, C. John; Moratti, Stephen C.; Simpson, Jim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2141 - o2142
• a: 16.1375 ± 0.0006 Å
• b: 16.1375 ± 0.0006 Å
• c: 7.5887 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1976.24 ± 0.19 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes