Information card for entry 7152059

Structure parameters

• Formula: C22 H25 Br N2 O6
• Calculated formula: C22 H25 Br N2 O6
• SMILES: Brc1cccc([C@@H]2C3([C@@H](CC(=O)C2)[C@H]2COC(C)(C)O2)C(=O)N(C(=O)N(C3=O)C)C)c1
• 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: 7.6547 ± 0.0009 Å
• b: 10.415 ± 0.0009 Å
• c: 13.3157 ± 0.0014 Å
• α: 90°
• β: 90.1°
• γ: 90°
• Cell volume: 1061.58 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No