Information card for entry 2018906

Structure parameters

• Chemical name: 6-Hydroxy-7,8-dimethyl-5-nitrochroman-2-one
• Formula: C11 H11 N O5
• Calculated formula: C11 H11 N O5
• SMILES: C1(=O)CCc2c(c(c(c(c2O1)C)C)O)N(=O)=O
• 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: 5.0922 ± 0.0012 Å
• b: 7.3347 ± 0.0015 Å
• c: 13.942 ± 0.003 Å
• α: 97.657 ± 0.012°
• β: 100.072 ± 0.011°
• γ: 90.862 ± 0.012°
• Cell volume: 507.74 ± 0.19 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.1133
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.2044
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes