Crystallography Open Database

Information card for entry 1553250

Preview

Coordinates	1553250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H31 F N3 O10 P
Calculated formula	C23 H29 F N3 O10 P
SMILES	[P@@](=O)(OC[C@H]1O[C@@H](N2C(=O)NC(=O)C(F)=C2)C[C@@H]1O)(OCc1ccccc1C)N[C@@H](C)C(=O)OC(C)C.O
Title of publication	Discovery of an Orally Active and Liver-Targeted Prodrug of 5-Fluoro-2'-Deoxyuridine for the Treatment of Hepatocellular Carcinoma.
Authors of publication	Peng, Youmei; Yu, Wenquan; Li, Ertong; Kang, Jinfeng; Wang, Yafeng; Yang, Qinghua; Liu, Bingjie; Zhang, Jingmin; Li, Longyu; Wu, Jie; Jiang, Jinhua; Wang, Qingduan; Chang, Junbiao
Journal of publication	Journal of medicinal chemistry
Year of publication	2016
Journal volume	59
Journal issue	8
Pages of publication	3661 - 3670
a	30.024 ± 0.006 Å
b	7.0591 ± 0.0014 Å
c	13.29 ± 0.003 Å
α	90°
β	101.32 ± 0.03°
γ	90°
Cell volume	2761.9 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1461
Residual factor for significantly intense reflections	0.1289
Weighted residual factors for significantly intense reflections	0.3587
Weighted residual factors for all reflections included in the refinement	0.3814
Goodness-of-fit parameter for all reflections included in the refinement	1.363
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
234007 (current)	2019-11-23	cif/ Adding structures of 1553250 via cif-deposit CGI script.	1553250.cif