Information card for entry 2011360

Structure parameters

• Chemical name: 2-(2,6-dimethoxyphenyl)-4H-1-benzopyran-4-one
• Formula: C17 H14 O4
• Calculated formula: C17 H14 O4
• SMILES: o1c(cc(=O)c2c1cccc2)c1c(OC)cccc1OC
• Title of publication: A second triclinic modification of 2',6'-dimethoxyflavone
• Authors of publication: Wallet, J.-C.; Molins, Elies; Miravitlles, Carlos
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: e414 - e414
• a: 7.721 ± 0.002 Å
• b: 8.905 ± 0.005 Å
• c: 11.231 ± 0.004 Å
• α: 97.57 ± 0.04°
• β: 105.69 ± 0.03°
• γ: 103.6 ± 0.03°
• Cell volume: 706.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.203
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No