Crystallography Open Database

Information card for entry 1503669

Preview

Coordinates	1503669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 O8 S
Calculated formula	C21 H24 O8 S
SMILES	S1(O[C@@]2([C@]34O[C@H]3C[C@H]3C5=C(CC[C@@]3([C@]34O[C@H]3[C@@H]3O[C@]23C(C)C)C)C(=O)OC5)CO1)=O
Title of publication	Design and synthesis of novel C14-hydroxyl substituted triptolide derivatives as potential selective antitumor agents.
Authors of publication	Li, Zheng; Zhou, Zhao-Li; Miao, Ze-Hong; Lin, Li-Ping; Feng, Hui-Jin; Tong, Lin-Jiang; Ding, Jian; Li, Yuan-Chao
Journal of publication	Journal of medicinal chemistry
Year of publication	2009
Journal volume	52
Journal issue	16
Pages of publication	5115 - 5123
a	9.8274 ± 0.0008 Å
b	11.5318 ± 0.0009 Å
c	17.6885 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2004.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0508
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
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.	1503669.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503669.cif
38970	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503669 via cif-deposit CGI script.	1503669.cif