Information card for entry 4025417

Structure parameters

• Formula: C11 H6 Br Cl2 N O2
• Calculated formula: C11 H6 Br Cl2 N O2
• SMILES: Brc1c([nH]c(Cl)c1Cl)C(=O)c1c(O)cccc1
• Title of publication: Structures, Reactivities, and Antibiotic Properties of the Marinopyrroles A-F
• Authors of publication: Chambers C. Hughes; Christopher A. Kauffman; Paul R. Jensen; William Fenical
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 3240 - 3250
• a: 12.955 ± 0.003 Å
• b: 12.25 ± 0.003 Å
• c: 7.2861 ± 0.0018 Å
• α: 90°
• β: 101.256 ± 0.004°
• γ: 90°
• Cell volume: 1134.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.035
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No