Information card for entry 7238990

Structure parameters

• Formula: C16 H14 O4
• Calculated formula: C16 H14 O4
• Title of publication: Kinetic and thermodynamic study of 2′-hydroxy-8-methoxyflavylium. Reaction network interconverting flavylium cation and flavanone
• Authors of publication: Petrov, Vesselin; Diniz, Ana Marta; Cunha-Silva, Luís; Parola, A. Jorge; Pina, Fernando
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 27
• Pages of publication: 10786
• a: 7.119 ± 0.0005 Å
• b: 7.462 ± 0.0005 Å
• c: 12.573 ± 0.0009 Å
• α: 76.093 ± 0.003°
• β: 85.589 ± 0.003°
• γ: 73.234 ± 0.003°
• Cell volume: 620.74 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No