Information card for entry 7221676

Structure parameters

• Chemical name: 4-[(4,5-dihydro-1,3-thiazol-2-ylthio)methyl] -6-methyl-2<i>H</i>-chromen-2-one
• Formula: C14 H13 N O2 S2
• Calculated formula: C14 H13 N O2 S2
• SMILES: S1C(SCC2=CC(=O)Oc3c2cc(cc3)C)=NCC1
• Title of publication: A facile synthesis and evaluation of new biomolecule-based coumarin‒thiazoline hybrids as potent anti-tubercular agents with cytotoxicity, DNA cleavage and X-ray studies
• Authors of publication: Reddy, Dinesh S.; Hosamani, Kallappa M.; Devarajegowda, Hirihalli C.; Kurjogi, Mahantesh M.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 79
• Pages of publication: 64566
• a: 7.9337 ± 0.0001 Å
• b: 8.0923 ± 0.0001 Å
• c: 10.7299 ± 0.0002 Å
• α: 99.19 ± 0.001°
• β: 92.525 ± 0.001°
• γ: 96.497 ± 0.001°
• Cell volume: 674.313 ± 0.018 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0414
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No