Information card for entry 2230596

Structure parameters

• Chemical name: 3,6,8-Trihydroxy-3,4,5,7-tetramethyl-3,4-dihydroisocoumarin
• Formula: C13 H16 O5
• Calculated formula: C13 H16 O5
• SMILES: O1C(=O)c2c(O)c(c(O)c(c2[C@H](C)[C@]1(O)C)C)C
• Title of publication: 3,6,8-Trihydroxy-3,4,5,7-tetramethyl-3,4-dihydroisocoumarin
• Authors of publication: Tao, Yi-Wen; Wang, Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1675
• a: 7.4731 ± 0.0003 Å
• b: 9.9742 ± 0.0007 Å
• c: 16.4066 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1222.92 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes