Crystallography Open Database

Information card for entry 4506416

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Structure parameters

Formula	C15 H13 I O3 S2
Calculated formula	C15 H13 I 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	9.0219 ± 0.0002 Å
b	5.1183 ± 0.0001 Å
c	34.1133 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1575.24 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0252
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0524
Weighted residual factors for all reflections included in the refinement	0.0525
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4506416.cif
179600	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.	4506416.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506416.cif
62289	2012-07-07	cif/ Adding structures of 4506416 via cif-deposit CGI script.	4506416.cif