Information card for entry 1545004

Structure parameters

• Formula: C16 H18 F2 I N O3
• Calculated formula: C16 H17 F2 I N O3
• SMILES: I/C=C1\O[C@@H]([C@@H](NC(=O)OC(C)(C)C)C1)c1cc(F)ccc1F
• Title of publication: An Alternative Scalable Process for the Synthesis of the Key Intermediate of Omarigliptin
• Authors of publication: Sun, Guodong; Wei, Mingjie; Luo, Zhonghua; Liu, Yongjun; Chen, Zhijun; Wang, Zhongqing
• Journal of publication: Organic Process Research & Development
• Year of publication: 2016
• Journal volume: 20
• Journal issue: 12
• Pages of publication: 2074
• a: 5.1315 ± 0.0006 Å
• b: 14.049 ± 0.0014 Å
• c: 23.6852 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1707.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No