Crystallography Open Database

Information card for entry 4033586

Preview

Coordinates	4033586.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 F3 N3 O7 S
Calculated formula	C17 H20 F3 N3 O7 S
SMILES	S(=O)(=O)(N1C[C@@H](N(C[C@H]1C)C(=O)C(F)(F)F)CC(=O)OCC)c1c(N(=O)=O)cccc1
Title of publication	Synthesis of Enantiomerically Pure 5-Substituted Piperazine-2-Acetic Acid Esters as Intermediates for Library Production.
Authors of publication	Jain, Prashi; Raji, Idris O.; Chamakuri, Srinivas; MacKenzie, Kevin R.; Ebright, Brandon T.; Santini, Conrad; Young, Damian W.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	10
Pages of publication	6040 - 6064
a	6.8925 ± 0.0001 Å
b	8.5995 ± 0.0002 Å
c	33.9536 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2012.5 ± 0.07 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0203
Residual factor for significantly intense reflections	0.0202
Weighted residual factors for significantly intense reflections	0.0526
Weighted residual factors for all reflections included in the refinement	0.0528
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
223218 (current)	2019-11-04	cif/ Updating files of 4033586 Original log message: Adding full bibliography for 4033586.cif.	4033586.cif
215106	2019-05-13	cif/ Adding structures of 4033586 via cif-deposit CGI script.	4033586.cif