Information card for entry 7152179

Structure parameters

• Formula: C7 H12 N2 S
• Calculated formula: C7 H12 N2 S
• SMILES: s1c(c(nc1N)C)C(C)C
• 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: 5.135 ± 0.0002 Å
• b: 10.7533 ± 0.0006 Å
• c: 15.1732 ± 0.0008 Å
• α: 90°
• β: 94.763 ± 0.003°
• γ: 90°
• Cell volume: 834.94 ± 0.07 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections: 0.1829
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No