Crystallography Open Database

Information card for entry 7100164

Preview

Coordinates	7100164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 F2 N2 O6
Calculated formula	C22 H22 F2 N2 O6
SMILES	C([C@H](NC(=O)[C@@H](F)[C@@H](F)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O)c1ccccc1
Title of publication	The C-F bond as a tool for influencing peptide conformation
Authors of publication	D. O'Hagan; Martin Schuler; A. Slawin
Journal of publication	Chemical Communications
Year of publication	2005
a	11.121 ± 0.002 Å
b	6.1323 ± 0.001 Å
c	30.671 ± 0.006 Å
α	90°
β	90.179 ± 0.006°
γ	90°
Cell volume	2091.8 ± 0.7 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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