Crystallography Open Database

Information card for entry 1507006

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Structure parameters

Formula	C12 H14 Cl2 O3
Calculated formula	C12 H14 Cl2 O3
SMILES	Clc1c([C@@H]2O[C@H](CO)[C@@H](O)C2)cc(c(Cl)c1)C
Title of publication	A set of nonpolar thymidine nucleoside analogues with gradually increasing size.
Authors of publication	Kim, Tae Woo; Kool, Eric T.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	22
Pages of publication	3949 - 3952
a	9.5718 ± 0.0009 Å
b	6.7804 ± 0.0006 Å
c	19.5091 ± 0.0018 Å
α	90°
β	99.319 ± 0.002°
γ	90°
Cell volume	1249.4 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507006.cif
176729	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.	1507006.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507006.cif
51603	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507006 via cif-deposit CGI script.	1507006.cif