Information card for entry 1560314

Structure parameters

• Common name: RM445-4-8
• Formula: C10 H11 N S
• Calculated formula: C10 H11 N S
• SMILES: S(Cc1c(ccc(c1)C#N)C)C
• Title of publication: Electrophilic reactivities of cyclic enones and α,β-unsaturated lactones
• Authors of publication: Mayer, Robert J.; Allihn, Patrick W. A.; Hampel, Nathalie; Mayer, Peter; Sieber, Stephan A.; Ofial, Armin R.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 4850 - 4865
• a: 7.3211 ± 0.0002 Å
• b: 7.9973 ± 0.0002 Å
• c: 8.7918 ± 0.0003 Å
• α: 69.178 ± 0.001°
• β: 74.117 ± 0.001°
• γ: 83.714 ± 0.001°
• Cell volume: 462.72 ± 0.02 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No