Information card for entry 1567441

Structure parameters

• Formula: C20 H31 N3 O2 S
• Calculated formula: C20 H31 N3 O2 S
• Title of publication: The "<i>η</i>-sweet-spot" (<i>η</i>_max) in liquid-assisted mechanochemistry: polymorph control and the role of a liquid additive as either a catalyst or an inhibitor in resonant acoustic mixing (RAM).
• Authors of publication: Gonnet, Lori; Borchers, Tristan H.; Lennox, Cameron B.; Vainauskas, Jogirdas; Teoh, Yong; Titi, Hatem M.; Barrett, Christopher J.; Koenig, Stefan G.; Nagapudi, Karthik; Friščić, Tomislav
• Journal of publication: Faraday discussions
• Year of publication: 2023
• Journal volume: 241
• Journal issue: 0
• Pages of publication: 128 - 149
• a: 23.28 ± 0.0004 Å
• b: 23.28 ± 0.0004 Å
• c: 19.9119 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9345.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No