Crystallography Open Database

Information card for entry 1558891

Preview

Structure parameters

Chemical name	1-((2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl) -3-methyltetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H) -dione hemihydrate
Formula	C10 H15 N2 O6.5
Calculated formula	C10 H15 N2 O6.5
Title of publication	Kinetics, Thermodynamics, and Scale-Up of an Azeotropic Drying Process: Mapping Rapid Phase Conversion with Process Analytical Technology
Authors of publication	Dance, Zachary E. X.; Crawford, Morgan; Moment, Aaron; Brunskill, Andrew; Wabuyele, Busolo
Journal of publication	Organic Process Research & Development
Year of publication	2020
a	7.1184 ± 0.0008 Å
b	28.602 ± 0.003 Å
c	5.6452 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1149.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0809
Weighted residual factors for all reflections included in the refinement	0.0814
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558891.cif
255565	2020-08-22	cif/ Adding structures of 1558891 via cif-deposit CGI script.	1558891.cif