Information card for entry 2018905

Structure parameters

• Chemical name: 5-Bromo-6-hydroxy-7,8-dimethylchroman-2-one
• Formula: C11 H11 Br O3
• Calculated formula: C11 H11 Br O3
• SMILES: O1C(=O)CCc2c(Br)c(O)c(C)c(C)c12
• Title of publication: Similarities and differences in the structures of 5-bromo-6-hydroxy-7,8-dimethylchroman-2-one and 6-hydroxy-7,8-dimethyl-5-nitrochroman-2-one
• Authors of publication: Goswami, Shailesh K.; Hanton, Lyall R.; McAdam, C. John; Moratti, Stephen C.; Simpson, Jim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: 407 - 411
• a: 16.2247 ± 0.0019 Å
• b: 16.2247 ± 0.0019 Å
• c: 7.6586 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2016.1 ± 0.4 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes