Crystallography Open Database

Information card for entry 8103253

Preview

Coordinates	8103253.cif

Structure parameters

Formula	C17 H18 Cl2 O2
Calculated formula	C17 H18 Cl2 O2
SMILES	c1(ccc(cc1)[C@@](C)(C[C@](C)(c1ccc(cc1)Cl)O)O)Cl.c1(ccc(cc1)[C@](C)(C[C@@](C)(c1ccc(cc1)Cl)O)O)Cl
Title of publication	Crystal structure of 2,4-bis(4-chlorophenyl)-pentane-2,4-diol, C17H18Cl2O2
Authors of publication	Hong-Bo Mo; Yin-Chun Jiao
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	4
Pages of publication	589
a	17.9261 ± 0.0007 Å
b	9.5904 ± 0.0004 Å
c	19.0663 ± 0.0007 Å
α	90°
β	95.694 ± 0.001°
γ	90°
Cell volume	3261.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8103253.cif
198633	2017-07-11	cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i \| cif_filter --no-exclude-publication-details -h $i \| sponge $i A total of 700 files were changed.	8103253.cif
176728	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 8.	8103253.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	8103253.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103253.cif
32595	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 8103253 via cif-deposit CGI script.	8103253.cif