Crystallography Open Database

Information card for entry 4109414

Preview

Coordinates	4109414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 N2 O6
Calculated formula	C12 H20 N2 O6
Title of publication	Sculpting the Bicyclo[3.1.0]hexane Template of Carbocyclic Nucleosides to Improve Recognition by Herpes Thymidine Kinase
Authors of publication	Maria J. Comin; Riad Agbaria; Tsipi Ben-Kasus; Mahmoud Huleihel; Chenzhong Liao; Guangyu Sun; Marc C. Nicklaus; Jeffrey R. Deschamps; Damon A. Parrish; Victor E. Marquez
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6216 - 6222
a	6.1608 ± 0.0012 Å
b	8.56 ± 0.0016 Å
c	13.163 ± 0.003 Å
α	89.066 ± 0.004°
β	79.916 ± 0.004°
γ	89.669 ± 0.004°
Cell volume	683.4 ± 0.2 Å³
Cell temperature	103 ± 1 K
Ambient diffraction temperature	103 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
178840 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109414.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109414.cif
58188	2012-05-25	cif/ Adding structures of 4109414 via cif-deposit CGI script.	4109414.cif