Information card for entry 2212980

Structure parameters

• Chemical name: N-(4-Methoxybenzyl)-N'-(5-nitro-1,3-thiazol-2-yl)urea
• Formula: C12 H12 N4 O4 S
• Calculated formula: C12 H12 N4 O4 S
• SMILES: s1c(ncc1N(=O)=O)NC(=O)NCc1ccc(OC)cc1
• Title of publication: <i>N</i>-(4-Methoxybenzyl)-<i>N</i>'-(5-nitro-1,3-thiazol-2-yl)urea (AR-A014418)
• Authors of publication: Vasdev, Neil; Wilson, Alan A.; Houle, Sylvain; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1653 - o1655
• a: 17.4348 ± 0.0005 Å
• b: 8.7877 ± 0.0004 Å
• c: 8.6574 ± 0.001 Å
• α: 90°
• β: 92.308 ± 0.003°
• γ: 90°
• Cell volume: 1325.34 ± 0.17 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes