Information card for entry 8000151

Structure parameters

• Formula: C20.5 H28.5 Cl1.5 O6
• Calculated formula: C20.5 H28.5 Cl1.5 O6
• SMILES: ClC(Cl)Cl.O=C1[C@@]2(O)OC[C@]3([C@]2(O)C(C)(C)CCC3)[C@@]2(O)[C@H](O)C[C@@](C=C12)(C=C)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: 7.627 ± 0.002 Å
• b: 12.066 ± 0.003 Å
• c: 12.701 ± 0.003 Å
• α: 63.76 ± 0.02°
• β: 82.24 ± 0.03°
• γ: 80.17 ± 0.02°
• Cell volume: 1030.7 ± 0.5 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No