Crystallography Open Database

Information card for entry 7157727

Preview

Coordinates	7157727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H23 F2 N O3
Calculated formula	C17 H23 F2 N O3
SMILES	COc1ccc(cc1)[C@@H]1C[C@H]([C@H](CN1C(=O)OC(C)(C)C)F)F.COc1ccc(cc1)[C@H]1C[C@@H]([C@@H](CN1C(=O)OC(C)(C)C)F)F
Title of publication	Diastereoselective synthesis and conformational analysis of 4,5-difluoropipecolic acids.
Authors of publication	Chen, Suo; Ruan, Yao; Lu, Ji-Liang; Hunter, Luke; Hu, Xiang-Guo
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	40
Pages of publication	8192 - 8198
a	6.0625 ± 0.0004 Å
b	22.0365 ± 0.0015 Å
c	12.8581 ± 0.001 Å
α	90°
β	90.522 ± 0.007°
γ	90°
Cell volume	1717.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258962 (current)	2020-11-06	cif/ Updating files of 7157725, 7157726, 7157727 Original log message: Adding full bibliography for 7157725--7157727.cif.	7157727.cif
256880	2020-10-01	cif/ Adding structures of 7157725, 7157726, 7157727 via cif-deposit CGI script.	7157727.cif