Information card for entry 7226063

Structure parameters

• Chemical name: Penicimutamide A
• Formula: C21 H23 N3 O3
• Calculated formula: C21 H23 N3 O3
• SMILES: O=C1O[C@]23C[C@@]4([C@@H](C(C)(C)C2=Nc2c3cccc2)C[C@@H]2N(CCC2)C4=O)N1
• Title of publication: Penicimutamides A‒C: Rare Carbamate-containing Alkaloids from a Mutant of the Marine-derived Penicillium purpurogenum G59
• Authors of publication: Li, Chang-Wei; Wu, Chang-Jing; Cui, Cheng-Bin; Xu, Lan-Lan; Cao, Fei; Zhu, Huajie
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.3978 ± 0.001 Å
• b: 14.654 ± 0.0012 Å
• c: 21.3097 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3559.2 ± 0.5 ų
• Cell temperature: 99.8 K
• Ambient diffraction temperature: 99.8 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No