Information card for entry 2202235

Structure parameters

• Common name: Singuaiol
• Chemical name: 1(5),6(7)-diepoxy-4-guaiol hemihydrate
• Formula: C15 H25 O3.5
• Calculated formula: C15 H25 O3.5
• SMILES: O[C@@]1(CC[C@@]23O[C@@]12[C@@H]1O[C@@]1(CC[C@@H]3C)C(C)C)C.O
• Title of publication: 1(5),6(7)-Diepoxy-4-guaiol hemihydrate
• Authors of publication: Xiang-Quan Ma; Cheng-Zhu Liao; Jing-Yu Su; Long-Mei Zeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o889 - o890
• a: 10.3492 ± 0.0013 Å
• b: 9.979 ± 0.0013 Å
• c: 14.6493 ± 0.0018 Å
• α: 90°
• β: 96.382 ± 0.002°
• γ: 90°
• Cell volume: 1503.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes