Crystallography Open Database

Information card for entry 1513077

Preview

Coordinates	1513077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 O7
Calculated formula	C22 H26 O7
SMILES	O1[C@@H]2C(=C\OC)/C(=O)[C@]3(C1)[C@@H](C2(C)C)[C@H](O)C(=O)[C@]12[C@H]3CC[C@H]([C@H]1O)C(=C)C2=O
Title of publication	Oridonin Ring A-Based Diverse Constructions of Enone Functionality: Identification of Novel Dienone Analogues Effective for Highly Aggressive Breast Cancer by Inducing Apoptosis
Authors of publication	Ding, Chunyong; Zhang, Yusong; Chen, Haijun; Yang, Zhengduo; Wild, Christopher; Ye, Na; Ester, Corbin D.; Xiong, Ailian; White, Mark A.; Shen, Qiang; Zhou, Jia
Journal of publication	Journal of Medicinal Chemistry
Year of publication	2013
Journal volume	56
Journal issue	21
Pages of publication	8814
a	8.4083 ± 0.0011 Å
b	10.1331 ± 0.0014 Å
c	11.461 ± 0.0013 Å
α	90°
β	94.736 ± 0.009°
γ	90°
Cell volume	973.2 ± 0.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.033
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for all reflections	0.0878
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	0.9813
Diffraction radiation wavelength	1.5418 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.	1513077.cif
91673	2013-12-13	cif/ Adding structures of 1513077 via cif-deposit CGI script.	1513077.cif