Information card for entry 7208603

Structure parameters

• Common name: N-(4-nitrophenyl)-N'-(morpholino)thiourea
• Chemical name: N-(4-nitrophenyl)-N'-(morpholino)thiourea
• Formula: C11 H13 N3 O3 S
• Calculated formula: C11 H13 N3 O3 S
• SMILES: S=C(N1CCOCC1)Nc1ccc(N(=O)=O)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: 21.2213 ± 0.001 Å
• b: 8.0908 ± 0.0004 Å
• c: 28.6471 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4918.6 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1498
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No