Information card for entry 1514175

Structure parameters

• Formula: C40 H50 O8
• Calculated formula: C40 H50 O8
• SMILES: O=C1[C@H](O)C[C@@]2(C(=C1CCC1=C3C=C4C(=O)C(=C([C@]4(CC[C@@]3(C[C@H](C1=O)O)C)C)C(C)C)O)C=C1C(=O)C(=C([C@]1(CC2)C)C(C)C)O)C
• Title of publication: Guanacastane Diterpenoids from the Plant Endophytic Fungus Cercospora sp.
• Authors of publication: Feng, Yu; Ren, Fengxia; Niu, Shubin; Wang, Lin; Li, Li; Liu, Xingzhong; Che, Yongsheng
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 4
• Pages of publication: 873 - 881
• a: 12.8255 ± 0.0006 Å
• b: 11.1968 ± 0.0004 Å
• c: 12.6545 ± 0.0006 Å
• α: 90°
• β: 107.183 ± 0.005°
• γ: 90°
• Cell volume: 1736.13 ± 0.14 ų
• Cell temperature: 104 ± 2 K
• Ambient diffraction temperature: 104 ± 2 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 all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No