Crystallography Open Database

Information card for entry 7150643

Preview

Coordinates	7150643.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dimethyl 4'-chloro-2-hydroxy-4-methylbiphenyl-3,5-dicarboxylate
Formula	C17 H15 Cl O5
Calculated formula	C17 H15 Cl O5
Title of publication	Diversity-oriented synthesis of 1-hydroxy-2,4-benzodioates by regioselective [3+3] cyclocondensations of 1,3-bis(silyloxy)-1,3-butadienes with 3-alkoxy- and 3-silyloxy-2-alkoxycarbonyl-2-en-1-ones
Authors of publication	Shkoor, Mohanad; Riahi, Abdolmajid; Fatunsin, Olumide; Hussain, Ibrar; Yawer, Mirza A.; Lubbe, Mathias; Reim, Stefanie; Reinke, Helmut; Fischer, Christine; Langer, Peter
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2009
Journal volume	7
Journal issue	10
Pages of publication	2182 - 2186
a	4.0186 ± 0.0002 Å
b	33.9422 ± 0.0015 Å
c	11.3074 ± 0.0005 Å
α	90°
β	98.435 ± 0.003°
γ	90°
Cell volume	1525.65 ± 0.12 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0857
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	0.899
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
180292 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/06.	7150643.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150643.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150643.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7150643.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7150643.cif