Crystallography Open Database

Information card for entry 1545004

Preview

Coordinates	1545004.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1545004.cif
189913	2017-01-06	cif/ Adding structures of 1545004 via cif-deposit CGI script.	1545004.cif