Information card for entry 7246331

Structure parameters

• Common name: Arbutin DMF solvent compound; solvate S1
• Chemical name: Arbutin DMF solvate
• Formula: C18 H30 N2 O9
• Calculated formula: C18 H30 N2 O9
• SMILES: Oc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)cc1.O=CN(C)C.O=CN(C)C
• Title of publication: Mechanistic study of the formation of arbutin polymorphs and solvates
• Authors of publication: Taiwaikuli, Mukaidaisi; Wang, Ting; Chen, Kui; Feng, Yaoguang; Xing, Jiangna; Huang, Xin; Wang, Na; Zhou, Lina; Hao, Hongxun
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 14
• Pages of publication: 2075 - 2084
• a: 8.5631 ± 0.0003 Å
• b: 8.5283 ± 0.0003 Å
• c: 15.1997 ± 0.0005 Å
• α: 90°
• β: 104.747 ± 0.003°
• γ: 90°
• Cell volume: 1073.45 ± 0.07 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No