Information card for entry 2022566

Structure parameters

• Common name: Coumarin-3-carboxylic acid–thiourea (1/1)
• Chemical name: 2-Oxochromene-3-carboxylic acid–thiourea (1/1)
• Formula: C11 H10 N2 O4 S
• Calculated formula: C11 H10 N2 O4 S
• SMILES: S=C(N)N.o1c2c(cc(C(=O)O)c1=O)cccc2
• Title of publication: A new bioactive cocrystal of coumarin-3-carboxylic acid and thiourea: detailed structural features and biological activity studies
• Authors of publication: Shahbaz, Muhammad; Khan, Umair Ahmed; Chaudhary, M. Iqbal; Yousuf, Sammer
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 3
• a: 11.039 ± 0.0004 Å
• b: 6.7554 ± 0.0002 Å
• c: 15.6951 ± 0.0004 Å
• α: 90°
• β: 91.905 ± 0.001°
• γ: 90°
• Cell volume: 1169.78 ± 0.06 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: 0.0447
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes