Information card for entry 7152437

Structure parameters

• Formula: C12 H10 Br2 O4
• Calculated formula: C12 H10 Br2 O4
• SMILES: Brc1c2O[C@@H]3CC[C@H](O)[C@@H]3C(=O)c2c(O)c(Br)c1
• Title of publication: Antituberculosis agent diaportheone B: synthesis, absolute configuration assignment, and anti-TB activity of its analogues.
• Authors of publication: Siva Swaroop, Pandrangi; Raut, Gajanan N.; Gonnade, Rajesh G.; Verma, Priyanka; Gokhale, Rajesh S.; Srinivasa Reddy, D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 28
• Pages of publication: 5385 - 5394
• a: 13.574 ± 0.006 Å
• b: 17.699 ± 0.008 Å
• c: 21.533 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5173 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No