Information card for entry 7108750

Structure parameters

• Common name: marinopyrrole B
• Formula: C29 H19 Br Cl4 N2 O4
• Calculated formula: C29 H19 Br Cl4 N2 O4
• SMILES: Brc1c(n(c(Cl)c1Cl)c1c([nH]c(Cl)c1Cl)C(=O)c1c(O)cccc1)C(=O)c1c(O)cccc1.c1(ccccc1)C
• Title of publication: Racemic marinopyrrole B by total synthesis
• Authors of publication: Ping Cheng; Derrick L. J. Clive; Shimal Fernandopulle; Zhenhua Chen
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 558
• a: 7.7643 ± 0.0005 Å
• b: 24.1282 ± 0.0015 Å
• c: 15.4992 ± 0.001 Å
• α: 90°
• β: 98.4921 ± 0.0008°
• γ: 90°
• Cell volume: 2871.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0429
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No