Crystallography Open Database

Information card for entry 2021997

2021996 << 2021997 >> 2021998

Preview

Coordinates	2021997.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3'-Fluoro-3'-deoxy-5-methyluridine
Formula	C10 H13 F N2 O5
Calculated formula	C10 H13 F N2 O5
SMILES	F[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)N1C(=O)NC(=O)C(=C1)C
Title of publication	Influence of fluorine substitution on the molecular conformation of 3'-deoxy-3'-fluoro-5-methyluridine
Authors of publication	Aher, Manisha N.; Erande, Namrata D.; Kumar, Vaijayanti A.; Fernandes, Moneesha; Gonnade, Rajesh G.
Journal of publication	Acta Crystallographica Section C
Year of publication	2020
Journal volume	76
Journal issue	4
a	7.0301 ± 0.0003 Å
b	17.1705 ± 0.0008 Å
c	18.8369 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2273.81 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0306
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
249351 (current)	2020-03-13	cif/ hkl/ Adding structures of 2021997 via cif-deposit CGI script.	2021997.cif