Information card for entry 7153297

Structure parameters

• Common name: Pestalactam A
• Formula: C10 H12 Cl N O4
• Calculated formula: C10 H12 Cl N O4
• SMILES: Clc1c(=O)[nH]c(cc(=O)c1O)CC(O)(C)C
• Title of publication: Pestalactams A-C: novel caprolactams from the endophytic fungus Pestalotiopsis sp.
• Authors of publication: Davis, Rohan A.; Carroll, Anthony R.; Andrews, Katherine T.; Boyle, Glen M.; Tran, Truc Linh; Healy, Peter C.; Kalaitzis, John A.; Shivas, Roger G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 1785 - 1790
• a: 14.466 ± 0.004 Å
• b: 6.5627 ± 0.0019 Å
• c: 12.39 ± 0.004 Å
• α: 90°
• β: 111.88 ± 0.02°
• γ: 90°
• Cell volume: 1091.5 ± 0.6 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.1815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No