Crystallography Open Database

Information card for entry 7217897

Preview

Coordinates	7217897.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Chemical name	Equisetumone
Formula	C15 H26 O7
Calculated formula	C15 H26 O7
SMILES	[C@]12([C@@H](C[C@@]3([C@](CC(=O)O3)([C@]([C@H]1CC2(C)C)(C)O)O)C)O)O.O
Title of publication	Equisetumone, a novel 4-5-olide secocaryophyllane sesquiterpene from Equisetum palustre
Authors of publication	Wei, Zuo-Fu; Chen, Yung-Husan; Sung, Ping-Jyun; Wang, Guey-Horng; Liou, Jing-Ru; Wang, Sheng-Yang; Chang, Shang Tzen; Zu, Yuan-Gang; Chiang, Michael, Y.; Fu, Yujie; Chang, F.-R.
Journal of publication	RSC Adv.
Year of publication	2014
a	9.4125 ± 0.0004 Å
b	9.9012 ± 0.0004 Å
c	16.0619 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1496.89 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.026
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0666
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7217897.cif
180509	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/78.	7217897.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.	7217897.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7217897.cif
122790	2014-09-05	cif/ Adding structures of 7217897 via cif-deposit CGI script.	7217897.cif