Crystallography Open Database

Information card for entry 7242820

Preview

Coordinates	7242820.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	remdesivir
Formula	C27 H35 N6 O8 P
Calculated formula	C27 H35 N6 O8 P
SMILES	n12c(c(ncn1)N)ccc2[C@]1(C#N)O[C@H](CO[P@](=O)(Oc2ccccc2)N[C@H](C(=O)OCC(CC)CC)C)[C@H]([C@H]1O)O
Title of publication	Selecting a stable solid form of remdesivir using microcrystal electron diffraction and crystal structure prediction
Authors of publication	Sekharan, Sivakumar; Liu, Xuetao; Yang, Zhuocen; Liu, Xiang; Deng, Li; Ruan, Shigang; Abramov, Yuriy; Sun, GuangXu; Li, Sizhu; Zhou, Tian; Shi, Baime; Zeng, Qun; Zeng, Qiao; Chang, Chao; Jin, Yingdi; Shi, Xuekun
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	28
Pages of publication	17408 - 17412
a	10.35 ± 0.07 Å
b	12.5 ± 0.2 Å
c	11.52 ± 0.18 Å
α	90°
β	103.7 ± 0.7°
γ	90°
Cell volume	1448 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	80 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.2348
Residual factor for significantly intense reflections	0.1582
Weighted residual factors for significantly intense reflections	0.3548
Weighted residual factors for all reflections included in the refinement	0.4009
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.02508 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265167 (current)	2021-05-13	cif/ Adding structures of 7242819, 7242820, 7242821, 7242822 via cif-deposit CGI script.	7242820.cif