Crystallography Open Database

Information card for entry 1568060

Preview

Coordinates	1568060.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 F3 N6 O2 S
Calculated formula	C16 H15 F3 N6 O2 S
SMILES	S(C1=NC(=O)N(C(=O)N1Cc1cc(F)c(F)cc1F)Cc1nn(cn1)C)CC
Title of publication	Two-stage one-pot synthetic strategy for the key triazone-triazole intermediate of ensitrelvir (S-217622), an oral clinical candidate for treating COVID-19
Authors of publication	Hu, Wei; Zhang, Xiang; Liu, Yuanchang; Liu, Teng; Wen, Jiale; Peng, Xiaopeng; Xie, Xin; Chen, Weiming
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	54
Pages of publication	34808 - 34814
a	11.715 ± 0.006 Å
b	7.738 ± 0.004 Å
c	19.834 ± 0.009 Å
α	90°
β	95.723 ± 0.01°
γ	90°
Cell volume	1789 ± 1.5 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.16
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1501
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1568060.cif
279759	2022-12-07	cif/ Adding structures of 1568060 via cif-deposit CGI script.	1568060.cif