Information card for entry 1506354

Structure parameters

• Formula: C9 H8 I N O2
• Calculated formula: C9 H8 I N O2
• SMILES: Ic1cc(c2ON(C(=O)c2c1)C)C
• Title of publication: Synthesis, anti-HIV activity, and metabolic stability of new alkenyldiarylmethane HIV-1 non-nucleoside reverse transcriptase inhibitors.
• Authors of publication: Deng, Bo-Liang; Hartman, Tracy L.; Buckheit, Jr, Robert W; Pannecouque, Christophe; De Clercq, Erik; Fanwick, Phillip E.; Cushman, Mark
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2005
• Journal volume: 48
• Journal issue: 19
• Pages of publication: 6140 - 6155
• a: 4.1515 ± 0.0005 Å
• b: 16.0162 ± 0.0012 Å
• c: 14.1406 ± 0.0011 Å
• α: 90°
• β: 97.411 ± 0.005°
• γ: 90°
• Cell volume: 932.37 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.037
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No