Crystallography Open Database

Information card for entry 7151317

Preview

Coordinates	7151317.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C14 H22 O
Calculated formula	C14 H22 O
SMILES	O=C1[C@@H]2CC[C@@H](C[C@H]2[C@@H](CC1)C(=C)C)C
Title of publication	The first total synthesis of xenitorins B and C: assignment of absolute configuration.
Authors of publication	Chang, Wen-Sheng; Shia, Kak-Shan; Liu, Hsing-Jang; Wei Ly, Tai
Journal of publication	Organic & biomolecular chemistry
Year of publication	2006
Journal volume	4
Journal issue	20
Pages of publication	3751 - 3753
a	9.1809 ± 0.0018 Å
b	6.4336 ± 0.0012 Å
c	11.416 ± 0.002 Å
α	90°
β	108.32 ± 0.004°
γ	90°
Cell volume	640.1 ± 0.2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 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	0.0759
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	0.841
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7151317.cif
202017	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7151317.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.	7151317.cif
180299	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/13.	7151317.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7151317.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151317.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151317.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7151317.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7151317.cif