Information card for entry 1569781

Structure parameters

• Common name: Brasixanthone B
• Chemical name: 5,8-Dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-<i>b</i>]xanthen-6-one
• Formula: C23 H22 O5
• Calculated formula: C23 H22 O5
• SMILES: O1C(C=Cc2c(O)c3C(=O)c4cc(O)ccc4Oc3c(c12)CC=C(C)C)(C)C
• Title of publication: 5,8-Dihy-droxy-2,2-dimethyl-12-(3-methyl-but-2-en-yl)pyrano[3,2-<i>b</i>]xanthen-6-one (brasixanthone B).
• Authors of publication: Binti Seruji, Nurr Maria Ulfa; Rosli, Mohd Mustaqim; Jong, Vivien Yi Mian; Karunakaran, Thiruventhan; Lizazman, Mas Atikah; Marlina, Anita; Binti Halid, Yanti Yana
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: Pt 1
• Pages of publication: x221198
• a: 13.071 ± 0.003 Å
• b: 10.458 ± 0.003 Å
• c: 13.358 ± 0.003 Å
• α: 90°
• β: 90.576 ± 0.019°
• γ: 90°
• Cell volume: 1825.9 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No