Crystallography Open Database

Information card for entry 4506417

Preview

Coordinates	4506417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H9 F5 O3 S2
Calculated formula	C15 H9 F5 O3 S2
Title of publication	Structure-Activity Relationship for Thiirane-Based Gelatinase Inhibitors.
Authors of publication	Lee, Mijoon; Ikejiri, Masahiro; Klimpel, Dennis; Toth, Marta; Espahbodi, Mana; Hesek, Dusan; Forbes, Christopher; Kumarasiri, Malika; Noll, Bruce C.; Chang, Mayland; Mobashery, Shahriar
Journal of publication	ACS medicinal chemistry letters
Year of publication	2012
Journal volume	3
Journal issue	6
Pages of publication	490 - 495
a	21.3874 ± 0.0007 Å
b	5.5765 ± 0.0003 Å
c	26.7076 ± 0.0011 Å
α	90°
β	100.485 ± 0.004°
γ	90°
Cell volume	3132.1 ± 0.2 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	0.054
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179600 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/64.	4506417.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506417.cif
62290	2012-07-07	cif/ Adding structures of 4506417 via cif-deposit CGI script.	4506417.cif