Crystallography Open Database

Information card for entry 1508969

Preview

Coordinates	1508969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 F3 N2 O4
Calculated formula	C22 H32 F3 N2 O4
SMILES	O(c1c(NC(=O)C)cc(C(F)(F)F)cc1)C[C@H]1N(CCC1)C(=O)OC(C)(C)C.CCCCCC
Title of publication	A Nonpeptidic Reverse Turn that Promotes Parallel Sheet Structure Stabilized by CH...O Hydrogen Bonds in a Cyclopropane γ-Peptide
Authors of publication	Christopher R. Jones; M. Khurram N. Qureshi; Fiona R. Truscott; Shang-Te Danny Hsu; Angus J. Morrison; Martin D. Smith
Journal of publication	Angewandte Chemie, International Edition
Year of publication	2008
Journal volume	47
Pages of publication	7099 - 7102
a	5.6434 ± 0.0002 Å
b	15.4253 ± 0.0008 Å
c	26.7211 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2326.1 ± 0.16 Å³
Cell temperature	260 ± 2 K
Ambient diffraction temperature	260 ± 2 K
Number of distinct elements	5
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	0.1032
Residual factor for significantly intense reflections	0.0923
Weighted residual factors for significantly intense reflections	0.2589
Weighted residual factors for all reflections included in the refinement	0.2753
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508969.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508969.cif
75919	2013-03-13	cif/ Adding structures of 1508969 via cif-deposit CGI script.	1508969.cif