Information card for entry 4033075

Structure parameters

• Formula: C19 H15 Cl N2 O2 S
• Calculated formula: C19 H15 Cl N2 O2 S
• SMILES: c1c(ccc(c1)Cl)c1c(n2c(sc3c2cccc3)n1)CC(=O)OCC
• Title of publication: Synthesis of Imidazo[2,1-b]thiazoles via Copper-Catalyzed A(3)-Coupling in Batch and Continuous Flow.
• Authors of publication: Rassokhina, Irina V.; Tikhonova, Tatyana A.; Kobylskoy, Sergey G.; Babkin, Igor Yu; Shirinian, Valerii Z.; Gevorgyan, Vladimir; Zavarzin, Igor V.; Volkova, Yulia A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9682 - 9692
• a: 8.512 ± 0.002 Å
• b: 12.733 ± 0.004 Å
• c: 16.119 ± 0.004 Å
• α: 85.958 ± 0.006°
• β: 81.538 ± 0.006°
• γ: 76.058 ± 0.006°
• Cell volume: 1676 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No