Information card for entry 2226288

Structure parameters

• Chemical name: <i>N</i>-[(morpholin-4-yl)carbonothioyl]-4-nitrobenzamide
• Formula: C12 H13 N3 O4 S
• Calculated formula: C12 H13 N3 O4 S
• SMILES: S=C(NC(=O)c1ccc(N(=O)=O)cc1)N1CCOCC1
• Title of publication: <i>N</i>-[(Morpholin-4-yl)carbonothioyl]-4-nitrobenzamide
• Authors of publication: Saeed, Sohail; Mehmood, Rashid; Wong, Wing-Tak; Waris, Ghulam; Manan, Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1431 - o1432
• a: 6.9867 ± 0.0011 Å
• b: 7.4047 ± 0.0011 Å
• c: 14.261 ± 0.002 Å
• α: 88.654 ± 0.002°
• β: 82.805 ± 0.002°
• γ: 65.638 ± 0.002°
• Cell volume: 666.47 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes