Information card for entry 7158441

Structure parameters

• Formula: C19 H15 N3 O2 S
• Calculated formula: C19 H15 N3 O2 S
• SMILES: s1c2n(c(c1C(=O)c1ccccc1)C)nc(n2)c1ccc(OC)cc1
• Title of publication: Visible-light-mediated regioselective synthesis of novel thiazolo[3,2-<i>b</i>][1,2,4]triazoles: advantageous synthetic application of aqueous conditions.
• Authors of publication: Aggarwal, Ranjana; Hooda, Mona; Kumar, Prince; Torralba, Mari Carmen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 3
• Pages of publication: 584 - 595
• a: 8.5191 ± 0.0002 Å
• b: 10.3297 ± 0.0002 Å
• c: 18.8853 ± 0.0004 Å
• α: 90°
• β: 96.6638 ± 0.0008°
• γ: 90°
• Cell volume: 1650.67 ± 0.06 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 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: 0.0496
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No