Information card for entry 8000150

Structure parameters

• Formula: C20 H28 O5
• Calculated formula: C20 H28 O5
• SMILES: O[C@]12[C@@]34CO[C@](O)(C(=O)C2=C[C@@](CC1)(C)C=C)[C@@]4(O)C(C)(CCC3)C
• Title of publication: Four Pimarane Diterpenes from Marine Fungus: Chloroform Incorporated in Crystal Lattice for Absolute Configuration Analysis by X-ray
• Authors of publication: Yoshida, Sanae; Kito, Keijiro; Ooi, Takashi; Kanoh, Kaneo; Shizuri, Yoshikazu; Kusumi, Takenori
• Journal of publication: Chemistry Letters
• Year of publication: 2007
• Journal volume: 36
• Journal issue: 11
• Pages of publication: 1386
• a: 22.397 ± 0.009 Å
• b: 10.14 ± 0.003 Å
• c: 8.257 ± 0.003 Å
• α: 90°
• β: 106.03 ± 0.03°
• γ: 90°
• Cell volume: 1802.3 ± 1.1 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No