Information card for entry 8102452

Structure parameters

• Chemical name: Crystal structure of (3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-oxoisochroman-7-carboxylic acid
• Formula: C13 H14 O6
• Calculated formula: C13 H14 O6
• SMILES: C1(=O)c2c(c(C(=O)O)c(c(C)c2[C@H](C)[C@@H](C)O1)O)O
• Title of publication: Crystal structure of (3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-oxoisochroman-7-carboxylic acid, C13H14O6
• Authors of publication: Hong Chang; Xiang Li; Jing Fu; Kui Cheng; Yong-Hao Ye; Jian-Hua Guo
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 3
• Pages of publication: 425
• a: 9.1036 ± 0.0018 Å
• b: 10.325 ± 0.002 Å
• c: 26.343 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2476.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0488
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No