Information card for entry 2205274

Structure parameters

• Common name: avicennin B
• Chemical name: 3,4-Dihydro-8-hydroxy-3,5-dimethyl-7-methoxyisocoumarin
• Formula: C12 H14 O4
• Calculated formula: C12 H14 O4
• SMILES: c1(c(cc(c2c1C(=O)O[C@H](C2)C)C)OC)O
• Title of publication: 3,4-Dihydro-8-hydroxy-3,5-dimethyl-7-methoxyisocoumarin (avicennin B)
• Authors of publication: Jun, Wang; Hua-Rong Huang; Xiao-Long Feng; Yong-Cheng Lin; Shi-Ning Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o784 - o785
• a: 8.824 ± 0.002 Å
• b: 8.824 ± 0.002 Å
• c: 27.733 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2159.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes