Information card for entry 7152178

Structure parameters

• Formula: C11 H10 N2 S
• Calculated formula: C11 H10 N2 S
• SMILES: s1c(nc2c1CCc1c2cccc1)N
• Title of publication: Direct preparation of thiazoles, imidazoles, imidazopyridines and thiazolidines from alkenes.
• Authors of publication: Donohoe, Timothy J.; Kabeshov, Mikhail A.; Rathi, Akshat H.; Smith, Ian E. D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 1093 - 1101
• a: 16.2188 ± 0.0004 Å
• b: 7.3588 ± 0.0002 Å
• c: 17.0482 ± 0.0004 Å
• α: 90°
• β: 104.047 ± 0.0013°
• γ: 90°
• Cell volume: 1973.88 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections: 0.1188
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No