Crystallography Open Database

Information card for entry 1512560

Preview

Coordinates	1512560.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H38 O4
Calculated formula	C28 H38 O4
SMILES	C1=CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)C)C)O2)C
Title of publication	Withanolide-Based Steroids from the Cultured Soft Coral Sinularia brassica.
Authors of publication	Huang, Chiung-Yao; Liaw, Chih-Chuang; Chen, Bo-Wei; Chen, Pei-Chin; Su, Jui-Hsin; Sung, Ping-Jyun; Dai, Chang-Feng; Chiang, Michael Y.; Sheu, Jyh-Horng
Journal of publication	Journal of natural products
Year of publication	2013
Journal volume	76
Journal issue	10
Pages of publication	1902 - 1908
a	6.1962 ± 0.0002 Å
b	12.5597 ± 0.0004 Å
c	30.5348 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2376.29 ± 0.14 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	0.0272
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0685
Weighted residual factors for all reflections included in the refinement	0.0687
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512560.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 {}'	1512560.cif
89699	2013-11-10	cif/ Adding structures of 1512560 via cif-deposit CGI script.	1512560.cif