Crystallography Open Database

Information card for entry 2220903

2220902 << 2220903 >> 2220904

Preview

Coordinates	2220903.cif
Structure factors	2220903.hkl
Original IUCr paper	HTML

Structure parameters

Common name	Methyl gallate
Chemical name	methyl 3,4,5-trihydroxybenzoate
Formula	C8 H8 O5
Calculated formula	C8 H8 O5
SMILES	COC(=O)c1cc(O)c(c(c1)O)O
Title of publication	Methyl gallate
Authors of publication	Bebout, Deborah; Pagola, Silvina
Journal of publication	Acta Crystallographica Section E
Year of publication	2009
Journal volume	65
Journal issue	2
Pages of publication	o317 - o318
a	7.6963 ± 0.0002 Å
b	9.9111 ± 0.0002 Å
c	10.5625 ± 0.0002 Å
α	90°
β	95.993 ± 0.001°
γ	90°
Cell volume	801.29 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Cell measurement pressure	101 kPa
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	0.689
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181130 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/09.	2220903.cif 2220903.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2220903.cif 2220903.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2220903.cif 2220903.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2220903.cif 2220903.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2220903.cif 2220903.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2220903.cif 2220903.hkl
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).	2220903.cif 2220903.hkl
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.	2220903.cif 2220903.hkl
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.	2220903.cif 2220903.hkl
691	2009-05-03	Depositing the first portion of the Fobs data CIFs. These are CIFs from the Acta Cryst. journals, where the correspondence of the coordinate CIF and the Fobs CIF could be unambiguously determined automatically. In these files, cell constatnts match exctely, being equal with the floating point '==' operator in Perl. For the future depositions, such requirement is too strict, since sometimes cell constants in the coordinate and the Fobs files differ by a rounding error. Thus, a small tollerance will have to be introduced into the COD Fobs deposition scripts.	2220903.cif 2220903.hkl
678	2009-04-24	Depositing CIFs from the following journal issues: Acta-Cryst-B-2009_01/ Acta-Cryst-C-2009_01-03/ Acta-Cryst-E-2009_01-03/	2220903.cif