Information card for entry 4030565

Structure parameters

• Chemical name: 1-(1,3-dithiolan-2-yl)-1H-benzo[d]imidazole
• Formula: C10 H10 N2 S2
• Calculated formula: C10 H10 N2 S2
• SMILES: S1C(SCC1)n1cnc2c1cccc2
• Title of publication: Cross-Dehydrogenative Coupling of Azoles with α-C(sp(3))-H of Ethers and Thioethers under Metal-Free Conditions: Functionalization of H-N Azoles via C-H Activation.
• Authors of publication: Aruri, Hariprasad; Singh, Umed; Sharma, Sumit; Gudup, Satish; Bhogal, Mukesh; Kumar, Sanjay; Singh, Deepika; Gupta, Vivek K.; Kant, Rajni; Vishwakarma, Ram A.; Singh, Parvinder Pal
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1929 - 1936
• a: 9.656 ± 0.0007 Å
• b: 8.9641 ± 0.0008 Å
• c: 11.7189 ± 0.0008 Å
• α: 90°
• β: 96.272 ± 0.007°
• γ: 90°
• Cell volume: 1008.29 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No