Information card for entry 2243332

Structure parameters

• Chemical name: 4-[(Morpholin-4-yl)carbothioyl]benzoic acid
• Formula: C12 H13 N O3 S
• Calculated formula: C12 H13 N O3 S
• Title of publication: Crystal structure of a new phenyl(morpholino)methanethione derivative: 4-[(morpholin-4-yl)carbothioyl]benzoic acid
• Authors of publication: Agnimonhan, Finagnon Hyacinthe; Bendeif, El-Eulmi; Akanni, Léon Ahoussi; Gbaguidi, Ahokannou Fernand; Martin, Eddy; Wenger, Emmanuel; Lecomte, Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• Pages of publication: 581 - 584
• a: 8.3252 ± 0.0001 Å
• b: 17.1485 ± 0.0003 Å
• c: 9.3505 ± 0.0001 Å
• α: 90°
• β: 116.249 ± 0.001°
• γ: 90°
• Cell volume: 1197.26 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes