Information card for entry 7208602

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(Nc1ccc(N(=O)=O)cc1)N1CCOCC1
• 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: 10.2252 ± 0.0002 Å
• b: 10.5172 ± 0.0003 Å
• c: 11.1949 ± 0.0002 Å
• α: 90°
• β: 90.788 ± 0.002°
• γ: 90°
• Cell volume: 1203.79 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No