Information card for entry 8104993

Structure parameters

• Common name: asperfumin
• Chemical name: methyl 3-hydroxy-6-(2-hydroxy-6-methoxy-4-methylbenzoyl)-2,5-dimethoxybenzoate
• Formula: C19 H20 O8
• Calculated formula: C19 H20 O8
• SMILES: Oc1c(c(OC)cc(c1)C)C(=O)c1c(c(OC)c(O)cc1OC)C(=O)OC
• Title of publication: The crystal structure of C19H20O8
• Authors of publication: Lai, Bao-Long; Zhou, Hai-Ming; Chen, Zan-Hong; Chen, Hui-Ying; Zhang, Qin-Wen; Tao, Yi-Wen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 1
• Pages of publication: 175 - 177
• a: 7.0708 ± 0.0004 Å
• b: 8.1261 ± 0.0004 Å
• c: 16.1067 ± 0.0006 Å
• α: 81.252 ± 0.004°
• β: 81.5 ± 0.004°
• γ: 77.89 ± 0.004°
• Cell volume: 887.88 ± 0.08 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0443
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No