Information card for entry 7152058

Structure parameters

• Formula: C25 H31 Br N2 O8
• Calculated formula: C25 H31 Br N2 O8
• SMILES: C1(=O)C[C@H](c2cc(Br)ccc2)C2([C@@H](C1)[C@@H]1O[C@](OC)(C)[C@@](OC)(C)OC1)C(=O)N(C)C(=O)N(C)C2=O
• Title of publication: Design, synthesis and biological evaluation of optically pure functionalized spiro[5,5]undecane-1,5,9-triones as HIV-1 inhibitors.
• Authors of publication: Ramachary, Dhevalapally B.; Reddy, Y. Vijayendar; Banerjee, Atoshi; Banerjee, Sharmistha
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 21
• Pages of publication: 7282 - 7286
• a: 10.5256 ± 0.0002 Å
• b: 12.1392 ± 0.0002 Å
• c: 20.3601 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2601.46 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0296
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No