Information card for entry 7221781

Structure parameters

• Formula: C35 H32 Cl3 N3 O3 S
• Calculated formula: C35 H32 Cl3 N3 O3 S
• SMILES: Clc1c(C(=O)C2=C3N([C@@](O)([C@H]([C@@H]2c2ccc(Cl)cc2)C(=S)Nc2ccccc2)c2ccccc2)CCN3)cc(Cl)cc1.OCC.Clc1c(C(=O)C2=C3N([C@](O)([C@@H]([C@H]2c2ccc(Cl)cc2)C(=S)Nc2ccccc2)c2ccccc2)CCN3)cc(Cl)cc1.OCC
• Title of publication: Acid/base-controlled chemodivergent synthesis of two differently functionalized tetrahydroimidazo[1,2-a]pyridines
• Authors of publication: Guo, Wei-Si; Xin, Xing; Zhao, Ke-Long; Wen, Li-Rong; Li, Ming
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 13.15 ± 0.004 Å
• b: 13.4 ± 0.005 Å
• c: 19.555 ± 0.007 Å
• α: 105.163 ± 0.006°
• β: 91.364 ± 0.005°
• γ: 94.812 ± 0.007°
• Cell volume: 3310 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1081
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.2052
• Weighted residual factors for all reflections included in the refinement: 0.2124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No