Crystallography Open Database

Information card for entry 7154424

Preview

Coordinates	7154424.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 Cl F4 N O2
Calculated formula	C15 H18 Cl F4 N O2
SMILES	[Cl-].F[C@H]1C(c2ccc(cc2)C[C@H]([NH3+])C(=O)O)[C@@H](F)[C@@H](F)C[C@H]1F
Title of publication	Fluorine containing amino acids: synthesis and peptide coupling of amino acids containing the all-cis tetrafluorocyclohexyl motif.
Authors of publication	Ayoup, Mohammed Salah; Cordes, David B.; Slawin, Alexandra M. Z.; O'Hagan, David
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	20
Pages of publication	5621 - 5624
a	5.3827 ± 0.0019 Å
b	7.108 ± 0.002 Å
c	20.99 ± 0.007 Å
α	90°
β	97.301 ± 0.006°
γ	90°
Cell volume	796.6 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1193
Residual factor for significantly intense reflections	0.0966
Weighted residual factors for significantly intense reflections	0.2465
Weighted residual factors for all reflections included in the refinement	0.2711
Goodness-of-fit parameter for all reflections included in the refinement	0.978
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
138832 (current)	2015-06-07	cif/ Updating files of 7154424 Original log message: Adding full bibliography for 7154424.cif.	7154424.cif
135975	2015-05-09	cif/ Adding structures of 7154424 via cif-deposit CGI script.	7154424.cif