Information card for entry 2015398

Structure parameters

• Chemical name: O-[2-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl] N-(4-methylphenyl)-N-(3-nitrobenzoyl)thiocarbamate
• Formula: C25 H19 N3 O6 S
• Calculated formula: C25 H19 N3 O6 S
• SMILES: C1(=O)c2ccccc2C(=O)N1CCOC(=S)N(c1ccc(cc1)C)C(=O)c1cccc(c1)N(=O)=O
• Title of publication: A novel potent non-nucleoside reverse transcriptase inhibitor acylthiocarbamate derivative with extensive intramolecular π‒π interactions
• Authors of publication: Angelo Mugnoli; Alberto Borassi; Andrea Spallarossa; Sara Cesarini
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o315 - o317
• a: 7.918 ± 0.002 Å
• b: 10.89 ± 0.001 Å
• c: 27.087 ± 0.007 Å
• α: 90°
• β: 95.72 ± 0.02°
• γ: 90°
• Cell volume: 2324 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1194
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes