Crystallography Open Database

Information card for entry 2103854

Preview

Coordinates	2103854.cif
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Chemical name	R-(+)-2-phenoxypropionic acid
Formula	C9 H10 O3
Calculated formula	C9 H10 O3
SMILES	O(c1ccccc1)[C@H](C)C(=O)O
Title of publication	Hydrogen bonding in enantiomeric <i>versus</i> racemic mono-carboxylic acids; a case study of 2-phenoxypropionic acid
Authors of publication	Sørensen, Henning Osholm; Larsen, Sine
Journal of publication	Acta Crystallographica Section B
Year of publication	2003
Journal volume	59
Journal issue	1
Pages of publication	132 - 140
a	8.5312 ± 0.0015 Å
b	4.8321 ± 0.0008 Å
c	10.125 ± 0.002 Å
α	90°
β	92.031 ± 0.016°
γ	90°
Cell volume	417.13 ± 0.13 Å³
Cell temperature	122.4 ± 0.5 K
Ambient diffraction temperature	122.4 ± 0.5 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0222
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.0584
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201972 (current)	2017-10-13	cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2103854.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2103854.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2103854.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2103854.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	2103854.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2103854.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2103854.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2103854.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2103854.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2103854.cif
397	2008-06-20	Adding new CIF files deposited from Acta-Cryst-B-2001-2003/.	2103854.cif