Information card for entry 7116664

Structure parameters

• Formula: C16 H17 N O2 S
• Calculated formula: C16 H17 N O2 S
• SMILES: c1(ccccc1)c1ncc(/C=C/C(=O)OCCCC)s1
• Title of publication: Diversified syntheses of multifunctionalized thiazole derivatives via regioselective and programmed C-H activation
• Authors of publication: Xiang-Wei Liu; Jiang-Ling Shi; Jiang-Bo Wei; Chao Yang; Jia-Xuan Yan; Kun Peng; Le Dai; Chen-Guang Li; Bi-Qin Wang; Zhang-Jie Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 4599
• a: 14.3451 ± 0.0014 Å
• b: 5.6024 ± 0.0004 Å
• c: 19.171 ± 0.002 Å
• α: 90°
• β: 110.01 ± 0.011°
• γ: 90°
• Cell volume: 1447.7 ± 0.3 ų
• Cell temperature: 100 ± 0.19 K
• Ambient diffraction temperature: 100 ± 0.19 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: 0.0741
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No