Information card for entry 4025416

Structure parameters

• Formula: C22 H11 Cl3 N2 O4
• Calculated formula: C22 H11 Cl3 N2 O4
• SMILES: Clc1c2Oc3c(C(=O)c4[nH]c(Cl)c(Cl)c4n2c(c1)C(=O)c1ccccc1O)cccc3
• 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: 11.7935 ± 0.0011 Å
• b: 16.0031 ± 0.0019 Å
• c: 20.98 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3959.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No