Information card for entry 4118388

Structure parameters

• Formula: C28 H33 Cl O5
• Calculated formula: C28 H33 Cl O5
• SMILES: c1(cc(cc2c1C(=O)[C@@]1(C(=O)[C@@]32CC(=C(C)C)C[C@H]3[C@@]1(CCC=C(C)C)C)Cl)OC)OC(=O)C.c1(cc(cc2c1C(=O)[C@]1(C(=O)[C@]32CC(=C(C)C)C[C@@H]3[C@]1(CCC=C(C)C)C)Cl)OC)OC(=O)C
• Title of publication: Merochlorins A-D, Cyclic Meroterpenoid Antibiotics Biosynthesized in Divergent Pathways with Vanadium-Dependent Chloroperoxidases
• Authors of publication: Leonard Kaysser; Peter Bernhardt; Sang-Jip Nam; Sandra Loesgen; J. Graham Ruby; Peter Skewes-Cox; Paul R. Jensen; William Fenical; Bradley S. Moore
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11988 - 11991
• a: 17.5048 ± 0.0015 Å
• b: 18.0868 ± 0.0015 Å
• c: 7.8839 ± 0.0007 Å
• α: 90°
• β: 91.904 ± 0.001°
• γ: 90°
• Cell volume: 2494.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0822
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No