Crystallography Open Database

Information card for entry 7054083

Preview

Coordinates	7054083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 F3 N3 O8 S
Calculated formula	C15 H16 F3 N3 O8 S
SMILES	S(=O)(=O)(N[C@H](C(=O)N1[C@H](OC[C@H]1C(=O)OC)C(F)(F)F)C)c1ccccc1N(=O)=O
Title of publication	Conformational properties of peptides incorporating a fluorinated pseudoproline residue
Authors of publication	Chaume, Grégory; Feytens, Debby; Chassaing, Gérard; Lavielle, Solange; Brigaud, Thierry; Miclet, Emeric
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	5
Pages of publication	1336
a	8.177 ± 0.001 Å
b	11.319 ± 0.001 Å
c	20.788 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1924 ± 0.3 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.044
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180094 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/40.	7054083.cif
110385	2014-04-18	cif/ Adding structures of 7054083 via cif-deposit CGI script.	7054083.cif