Crystallography Open Database

Information card for entry 3000217

Preview

Coordinates	3000217.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sofosbuvir, L-proline
Formula	C27 H38 F N4 O11 P
Calculated formula	C27 H33 F N4 O11 P
Title of publication	Electron diffraction determines molecular absolute configuration in a pharmaceutical nanocrystal
Authors of publication	Brázda, Petr; Palatinus, Lukáš; Babor, Martin
Journal of publication	Science
Year of publication	2019
Journal volume	364
Journal issue	6441
Pages of publication	667 - 669
a	5.34 Å
b	19.53 Å
c	29.98 Å
α	90°
β	90°
γ	90°
Cell volume	3126.62 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
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	0.1623
Residual factor for significantly intense reflections	0.0986
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for significantly intense reflections	3.01
Goodness-of-fit parameter for all reflections included in the refinement	2.4
Diffraction radiation probe	electron
Diffraction radiation wavelength	0.0335 Å
Diffraction radiation type	electron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
215255 (current)	2019-05-17	cif/ Updating files of 3000217 Original log message: Releasing structure 3000217 into public domain as published material.	3000217.cif
214088	2019-03-12	cif/ Updating files of 3000217 Original log message: By accicent the originally deposited structure had wrong absolute structure. The updated cif corrects this error.	3000217.cif
212290	2018-12-03	cif/ Adding structures of 3000217 via cif-deposit CGI script.	3000217.cif