Information card for entry 2237518

Structure parameters

• Chemical name: 1-(2-Furoyl)-3-(2-methoxy-4-nitrophenyl)thiourea
• Formula: C13 H11 N3 O5 S
• Calculated formula: C13 H11 N3 O5 S
• SMILES: S=C(NC(=O)c1occc1)Nc1ccc(N(=O)=O)cc1OC
• Title of publication: 1-(2-Furoyl)-3-(2-methoxy-4-nitrophenyl)thiourea
• Authors of publication: Pratap, Seema; Singh, Durga P.; Gupta, Sushil K.; Yildirim, Sema Öztürk; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o330 - o331
• a: 7.9474 ± 0.0006 Å
• b: 13.0122 ± 0.001 Å
• c: 13.4215 ± 0.0011 Å
• α: 87.734 ± 0.006°
• β: 77.014 ± 0.007°
• γ: 86.945 ± 0.007°
• Cell volume: 1350 ± 0.19 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes