Information card for entry 4037239

Structure parameters

• Formula: C22 H17 N3 O3 S
• Calculated formula: C22 H17 N3 O3 S
• SMILES: s1nc2c(NC(=O)c3c(c4cc5OCCOc5cc4)cccc3C)cccc2n1
• Title of publication: 4-Amino-2,1,3-benzothiadiazole as a Removable Bidentate Directing Group for the Pd(II)-Catalyzed Arylation/Oxygenation of sp²/sp³ β-C-H Bonds of Carboxamides.
• Authors of publication: Reddy, Chennakesava; Bisht, Narendra; Parella, Ramarao; Babu, Srinivasarao Arulananda
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 24
• Pages of publication: 12143 - 12168
• a: 10.5783 ± 0.0018 Å
• b: 11.7721 ± 0.0014 Å
• c: 16.068 ± 0.003 Å
• α: 90°
• β: 104.864 ± 0.007°
• γ: 90°
• Cell volume: 1934 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1582
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.2138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No