Crystallography Open Database

Information card for entry 7242581

Preview

Coordinates	7242581.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	remdesivir
Formula	C27 H35 N6 O8 P
Calculated formula	C27 H35 N6 O8 P
SMILES	[P@@](=O)(OC[C@H]1O[C@]([C@H](O)[C@@H]1O)(c1n2ncnc(N)c2cc1)C#N)(Oc1ccccc1)N[C@@H](C)C(=O)OCC(CC)CC
Title of publication	Two polymorphs of remdesivir: crystal structure, solubility, and pharmacokinetic study
Authors of publication	Yu, Kaxi; Chen, Shuai; Amgoth, Chander; Tang, Guping; Bai, Hongzhen; Hu, Xiurong
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	16
Pages of publication	2923 - 2927
a	8.5565 ± 0.0011 Å
b	10.5456 ± 0.0016 Å
c	17.147 ± 0.002 Å
α	96.105 ± 0.004°
β	99.219 ± 0.004°
γ	94.937 ± 0.004°
Cell volume	1510.2 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170.02 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.2598
Residual factor for significantly intense reflections	0.1215
Weighted residual factors for significantly intense reflections	0.2953
Weighted residual factors for all reflections included in the refinement	0.3938
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265961 (current)	2021-06-05	cif/ Updating files of 7242581, 7242582 Original log message: Adding full bibliography for 7242581--7242582.cif.	7242581.cif
263539	2021-04-02	cif/ Adding structures of 7242581, 7242582 via cif-deposit CGI script.	7242581.cif