Information card for entry 4030800

Structure parameters

• Formula: C17 H16 N2 O S
• Calculated formula: C17 H16 N2 O S
• SMILES: c12ccccc1N(C(=O)N2/C(=C\SC)c1ccccc1)C
• Title of publication: Access to N-thioalkenyl and N-(o-thio)aryl-Benzimidazol-2-ones by Ring Opening of Thiazolobenzimidazolium and Benzimidazobenzothiazolium Salts and C-O Bond Cleavage of an Alkoxide.
• Authors of publication: Andreoli, Federico; Kaid-Slimane, Radia; Coppola, Fabien; Farran, Daniel; Roussel, Christian; Vanthuyne, Nicolas
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Pages of publication: 150311084704007
• a: 17.6227 ± 0.0003 Å
• b: 11.7212 ± 0.0002 Å
• c: 16.611 ± 0.0002 Å
• α: 90°
• β: 116.651 ± 0.001°
• γ: 90°
• Cell volume: 3066.61 ± 0.09 ų
• Cell temperature: 293 ± 2 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: 0.0832
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No