Crystallography Open Database

Information card for entry 4035937

Preview

Coordinates	4035937.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H10 Br F N2 O5
Calculated formula	C9 H10 Br F N2 O5
SMILES	Br[C@@]1(F)[C@H](O)[C@H](O[C@H]1N1C(=O)NC(=O)C=C1)CO
Title of publication	Synthesis of ABBV-168, a 2'-Bromouridine for the Treatment of Hepatitis C.
Authors of publication	Voight, Eric A.; Brown, Brian S.; Greszler, Stephen N.; Halvorsen, Geoff T.; Zhao, Gang; Kruger, Albert W.; Hartung, John; Lukin, Kirill A.; Martinez, Steven R.; Moschetta, Eric G.; Tudesco, Michael T.; Ide, Nathan D.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	8
Pages of publication	4723 - 4734
a	17.659 ± 0.0015 Å
b	17.659 ± 0.0015 Å
c	14.3682 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	4480.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0199
Residual factor for significantly intense reflections	0.0179
Weighted residual factors for significantly intense reflections	0.0439
Weighted residual factors for all reflections included in the refinement	0.0443
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
264242 (current)	2021-04-16	cif/4 Fixing some Z values and formulae	4035937.cif
227330	2019-11-11	cif/ Adding structures of 4035937 via cif-deposit CGI script.	4035937.cif