Information card for entry 1546562

Structure parameters

• Formula: C14 H20 O4
• Calculated formula: C14 H20 O4
• SMILES: O[C@@]12C(=O)C=C([C@]1(O)[C@@]1(O)CC([C@@]2(C1)C)(C)C)C
• Title of publication: Hitoyol A and B, Two Norsesquiterpenoids from the Basidiomycete Coprinopsis cinerea
• Authors of publication: Otaka, Junnosuke; Hashizume, Daisuke; Masumoto, Yui; Muranaka, Atsuya; Uchiyama, Masanobu; Koshino, Hiroyuki; Futamura, Yushi; Osada, Hiroyuki
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 7.69085 ± 0.00014 Å
• b: 7.90495 ± 0.00014 Å
• c: 21.4299 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1302.85 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0403
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No