Information card for entry 7152435

Structure parameters

• Formula: C19 H15 N O6
• Calculated formula: C19 H15 N O6
• SMILES: O([C@@H]1CC[C@H]2Oc3ccccc3C(=O)[C@@H]12)C(=O)c1ccc(N(=O)=O)cc1.O([C@H]1CC[C@@H]2Oc3ccccc3C(=O)[C@H]12)C(=O)c1ccc(N(=O)=O)cc1
• 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: 8.0391 ± 0.0017 Å
• b: 18.123 ± 0.003 Å
• c: 11.275 ± 0.002 Å
• α: 90°
• β: 105.499 ± 0.009°
• γ: 90°
• Cell volume: 1582.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0967
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No