Information card for entry 7208599

Structure parameters

• Common name: N-(4-methoxyphenyl)-N'-(piperidino)thiourea
• Chemical name: N-(4-methoxyphenyl)-N'-(piperidino)thiourea
• Formula: C13 H18 N2 O S
• Calculated formula: C13 H18 N2 O S
• SMILES: S=C(N1CCCCC1)Nc1ccc(OC)cc1
• Title of publication: A model for a solvent-free synthetic organic research laboratory: click-mechanosynthesis and structural characterization of thioureas without bulk solvents
• Authors of publication: Štrukil, Vjekoslav; Igrc, Marina D.; Fábián, László; Eckert-Maksić, Mirjana; Childs, Scott L.; Reid, David G.; Duer, Melinda J.; Halasz, Ivan; Mottillo, Cristina; Friščić, Tomislav
• Journal of publication: Green Chemistry
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2462
• a: 10.493 ± 0.0002 Å
• b: 14.6391 ± 0.0004 Å
• c: 9.0779 ± 0.0002 Å
• α: 90°
• β: 113.021 ± 0.001°
• γ: 90°
• Cell volume: 1283.39 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No