Information card for entry 2013172

Structure parameters

• Common name: Pomiferin
• Chemical name: 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4H,8H- pyrano[2,3-h]chromen-4-one
• Formula: C25 H24 O6
• Calculated formula: C25 H24 O6
• SMILES: o1cc(c(=O)c2c(O)c(c3OC(C=Cc3c12)(C)C)CC=C(C)C)c1ccc(O)c(O)c1
• Title of publication: Pomiferin
• Authors of publication: Marek, Jaromír; Veselá, Dagmar; Lišková, Margita; Žemlička, Milan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o127 - o128
• a: 29.158 ± 0.002 Å
• b: 13.9891 ± 0.001 Å
• c: 9.9578 ± 0.0007 Å
• α: 90°
• β: 91.597 ± 0.005°
• γ: 90°
• Cell volume: 4060.2 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes