Crystallography Open Database

Information card for entry 4303987

Preview

Coordinates	4303987.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	S-(-)-1-bromopropan-2-beta-D-galactose tetraacetate
Chemical name	S-(-)-1-bromopropan-2-beta-D-galactose tetraacetate
Formula	C17 H26.32 Br O10.66
Calculated formula	C17 H25 Br O10.659
Title of publication	Mechanistic Investigation of β-Galactosidase-Activated MR Contrast Agents
Authors of publication	Lauren M. Urbanczyk-Pearson; Frank J. Femia; Jeffrey Smith; Giacomo Parigi; Joseph A. Duimstra; Amanda L. Eckermann; Claudio Luchinat; Thomas J. Meade
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	56 - 68
a	8.9183 ± 0.0007 Å
b	10.5142 ± 0.0008 Å
c	22.1978 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2081.5 ± 0.3 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	4
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	0.0335
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0663
Weighted residual factors for all reflections included in the refinement	0.0684
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
179077 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/39.	4303987.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303987.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303987.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4303987.cif