Crystallography Open Database

Information card for entry 2221406

Preview

Coordinates	2221406.cif
Structure factors	2221406.hkl
Original IUCr paper	HTML
External links	ChemSpider; PubChem

Structure parameters

Chemical name	4-Hydroxy-3-mesityl-1-oxaspiro[4.4]non-3-en-2-one
Formula	C17 H20 O3
Calculated formula	C17 H20 O3
SMILES	OC1=C(C(=O)OC21CCCC2)c1c(cc(cc1C)C)C
Title of publication	4-Hydroxy-3-mesityl-1-oxaspiro[4.4]non-3-en-2-one
Authors of publication	Zhao, Jin-Hao; Zhou, Yong; Zhu, Guo-Nian; Cheng, Jing-Li
Journal of publication	Acta Crystallographica Section E
Year of publication	2009
Journal volume	65
Journal issue	4
Pages of publication	o755
a	8.8543 ± 0.0004 Å
b	17.9266 ± 0.0007 Å
c	9.4883 ± 0.0004 Å
α	90°
β	97.809 ± 0.002°
γ	90°
Cell volume	1492.09 ± 0.11 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 K
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 all reflections	0.0652
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1221
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301805 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure.	2221406.cif 2221406.hkl
201978	2017-10-13	cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2221406.cif 2221406.hkl
181135	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 2/22/14.	2221406.cif 2221406.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.	2221406.cif 2221406.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2221406.cif 2221406.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.	2221406.cif 2221406.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2221406.cif 2221406.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2221406.cif 2221406.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).	2221406.cif 2221406.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.	2221406.cif 2221406.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.	2221406.cif 2221406.hkl
717	2009-05-13	cod/hkl/: Adding matched Fobs data for the recently deposited IUCr journal structures.	2221406.cif 2221406.hkl
715	2009-05-12	Adding CIFs from the Acta-Cryst-B-2009_02/ Acta-Cryst-C-2009_04/ Acta-Cryst-E-2009_04/ J-Appl-Cryst-2009_01-02/ deposition.	2221406.cif