Crystallography Open Database

Information card for entry 1519611

1519610 << 1519611 >> 1519612

Preview

Coordinates	1519611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H15 F N6 O4
Calculated formula	C12 H15 F N6 O4
SMILES	O=c1n(ccc(n1)NC1CC1)[C@@H]1O[C@@](N=N#N)([C@@H](O)[C@@H]1F)CO
Title of publication	Synthesis and biological evaluation of 4-substituted fluoronucleoside analogs for the treatment of hepatitis B virus infection.
Authors of publication	Yang, Qinghua; Kang, Jinfeng; Zheng, Liyun; Wang, Xue-Jun; Wan, Na; Wu, Jie; Qiao, Yan; Niu, Pengfei; Wang, Sheng-Qi; Peng, Youmei; Wang, Qingduan; Yu, Wenquan; Chang, Junbiao
Journal of publication	Journal of medicinal chemistry
Year of publication	2015
Journal volume	58
Journal issue	9
Pages of publication	3693 - 3703
a	7.3545 ± 0.001 Å
b	7.3545 ± 0.001 Å
c	27.835 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1505.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.1465
Goodness-of-fit parameter for all reflections included in the refinement	0.513
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
138258 (current)	2015-06-05	cif/ Updating files of 1519611 Original log message: Adding full bibliography for 1519611.cif.	1519611.cif
136300	2015-05-13	cif/ Adding structures of 1519611 via cif-deposit CGI script.	1519611.cif