Information card for entry 1557040

Structure parameters

• Formula: C17 H10 Br2 N2 O
• Calculated formula: C17 H10 Br2 N2 O
• SMILES: Brc1ccc2c(C(=O)c3c[nH]c4c3ccc(Br)c4)c[nH]c2c1
• Title of publication: Structure Reassignment of Echinosulfone A and the Echinosulfonic Acids A-D Supported by Single-Crystal X-ray Diffraction and Density Functional Theory Analysis.
• Authors of publication: Sala, Samuele; Nealon, Gareth L.; Sobolev, Alexandre N.; Fromont, Jane; Gomez, Oliver; Flematti, Gavin R.
• Journal of publication: Journal of natural products
• Year of publication: 2020
• Journal volume: 83
• Journal issue: 1
• Pages of publication: 105 - 110
• a: 10.0349 ± 0.0004 Å
• b: 8.3874 ± 0.0004 Å
• c: 17.4347 ± 0.0008 Å
• α: 90°
• β: 91.005 ± 0.004°
• γ: 90°
• Cell volume: 1467.2 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No