Crystallography Open Database

Information card for entry 2103161

Preview

Coordinates	2103161.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin
Formula	C14 H18 O3
Calculated formula	C14 H18 O3
Title of publication	Coupling of the lactone-ring conformation with crystal symmetry in 6-hydroxy-4,4,5,7,8-pentamethyl-3,4-dihydrocoumarin
Authors of publication	Budzianowski, Armand; Katrusiak, Andrzej
Journal of publication	Acta Crystallographica Section B
Year of publication	2002
Journal volume	58
Journal issue	1
Pages of publication	125 - 133
a	9.744 ± 0.002 Å
b	6.922 ± 0.001 Å
c	19.109 ± 0.004 Å
α	90°
β	94.44 ± 0.03°
γ	90°
Cell volume	1285 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1304
Residual factor for significantly intense reflections	0.1202
Weighted residual factors for significantly intense reflections	0.3168
Weighted residual factors for all reflections included in the refinement	0.327
Goodness-of-fit parameter for all reflections included in the refinement	1.363
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
176768 (current)	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.	2103161.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	2103161.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2103161.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2103161.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2103161.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).	2103161.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.	2103161.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.	2103161.cif
380	2008-06-11	Adding new deposition of the Acta-Cryst-B-2002/ CIF files.	2103161.cif