Information card for entry 8105744

Structure parameters

• Formula: C16 H30 O5
• Calculated formula: C16 H30 O5
• SMILES: [C@@H]1(CC[C@H]([C@]2([C@H]1CC[C@@H]([C@H](CCCCCC)O)O2)O)O)O
• Title of publication: Crystal structure of (2-(1-hydroxyheptyl)octahydro-8aH-chromene-5,8,8a-triol), C16H30O5
• Authors of publication: Wang, Guangdi; Qian, Shihao; Yan, Sun; Wen, Tingchi
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 4
• Pages of publication: 539 - 541
• a: 5.6814 ± 0.0005 Å
• b: 13.0181 ± 0.0012 Å
• c: 22.833 ± 0.002 Å
• α: 90°
• β: 96.473 ± 0.002°
• γ: 90°
• Cell volume: 1678 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No