Information card for entry 1502819

Structure parameters

• Common name: Compound 4a
• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: C1[C@@](Cc2c(c(c(c(c12)O)C)CCO)C)(CO)C
• Title of publication: Antineoplastic agents. 556. Isolation and structure of Coprinastatin 1 from Coprinus cinereus.
• Authors of publication: Pettit, George R.; Meng, Yanhui; Pettit, Robin K.; Herald, Delbert L.; Cichacz, Zbigniew A.; Doubek, Dennis L.; Richert, Linda
• Journal of publication: Journal of natural products
• Year of publication: 2010
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 388 - 392
• a: 6.7943 ± 0.0002 Å
• b: 6.0697 ± 0.0002 Å
• c: 8.6532 ± 0.0003 Å
• α: 90.358 ± 0.002°
• β: 104.185 ± 0.001°
• γ: 90.069 ± 0.001°
• Cell volume: 345.964 ± 0.019 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No