Crystallography Open Database

Information card for entry 1513068

Preview

Coordinates	1513068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H5 F8 N O3
Calculated formula	C13 H5 F8 N O3
SMILES	O=c1oc2cc(ccc2c(c1)C(F)(F)F)NC(=O)C(C(F)(F)F)(F)F
Title of publication	Non-Peptide-based fluorogenic small-molecule probe for elastase.
Authors of publication	Sun, Qi; Li, Jun; Liu, Wan-Nian; Dong, Qing-Jian; Yang, Wen-Chao; Yang, Guang-Fu
Journal of publication	Analytical chemistry
Year of publication	2013
Journal volume	85
Journal issue	23
Pages of publication	11304 - 11311
a	25.111 ± 0.004 Å
b	9.5073 ± 0.0015 Å
c	23.702 ± 0.004 Å
α	90°
β	99.151 ± 0.002°
γ	90°
Cell volume	5586.5 ± 1.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.1535
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1513068.cif
91408	2013-12-13	cif/ Adding structures of 1513068 via cif-deposit CGI script.	1513068.cif