Crystallography Open Database

Information card for entry 7244520

Preview

Coordinates	7244520.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	sofosbuvir hydrate
Formula	C22 H31 F N3 O10 P
Calculated formula	C22 H31 F N3 O10 P
SMILES	CC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)OC[C@H]1O[C@H]([C@@]([C@@H]1O)(F)C)N1C(=O)NC(=O)C=C1.O
Title of publication	Exploring the polymorphism of sofosbuvir via mechanochemistry: effect of milling jar geometry and material
Authors of publication	Chatziadi, Argyro; Skořepová, Eliška; Kohout, Martin; Ridvan, Luděk; Šoóš, Miroslav
Journal of publication	CrystEngComm
Year of publication	2022
a	9.18755 ± 0.000008 Å
b	13.99638 ± 0.000009 Å
c	20.528931 ± 0.000011 Å
α	90°
β	90°
γ	90°
Cell volume	2639.86 ± 0.003 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Ambient diffracton pressure	100 kPa
Number of distinct elements	6
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	0.029
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for all reflections	0.0747
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	1.0189
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7244520.cif
273149	2022-02-25	cif/ Adding structures of 7244520 via cif-deposit CGI script.	7244520.cif