Crystallography Open Database

Information card for entry 1552562

Preview

Coordinates	1552562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 F2 N2 O5
Calculated formula	C10 H12 F2 N2 O5
SMILES	FC1(F)[C@@H](N2C(=O)NC(=O)C=C2)[C@H](O)[C@H](O)[C@H]1CO
Title of publication	Design, Synthesis, and Anti-RNA Virus Activity of 6'-Fluorinated-Aristeromycin Analogues.
Authors of publication	Yoon, Ji-Seong; Kim, Gyudong; Jarhad, Dnyandev B.; Kim, Hong-Rae; Shin, Young-Sup; Qu, Shuhao; Sahu, Pramod K.; Kim, Hea Ok; Lee, Hyuk Woo; Wang, Su Bin; Kong, Yun Jeong; Chang, Tong-Shin; Ogando, Natacha S.; Kovacikova, Kristina; Snijder, Eric J.; Posthuma, Clara C.; van Hemert, Martijn J.; Jeong, Lak Shin
Journal of publication	Journal of medicinal chemistry
Year of publication	2019
Journal volume	62
Journal issue	13
Pages of publication	6346 - 6362
a	5.8735 ± 0.0002 Å
b	13.5166 ± 0.0005 Å
c	14.1374 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1122.36 ± 0.07 Å³
Cell temperature	293.55 ± 0.1 K
Ambient diffraction temperature	293.55 ± 0.1 K
Number of distinct elements	5
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	0.0318
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	1.0649
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
222072 (current)	2019-11-04	cif/ Adding structures of 1552562 via cif-deposit CGI script.	1552562.cif