Information card for entry 1502820

Structure parameters

• Common name: Compound 5
• Formula: C9 H7 N O3
• Calculated formula: C9 H7 N O3
• SMILES: c1(cccc2OC(=O)Nc12)C(=O)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: 8.7251 ± 0.0002 Å
• b: 10.7734 ± 0.0003 Å
• c: 16.5954 ± 0.0004 Å
• α: 90°
• β: 100.854 ± 0.001°
• γ: 90°
• Cell volume: 1532.04 ± 0.07 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No