Crystallography Open Database

Information card for entry 1558892

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Structure parameters

Chemical name	1-((2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl) -3-methyltetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H) -dione dihydrate
Formula	C10 H18 N2 O8
Calculated formula	C10 H18 N2 O8
SMILES	N1(C(=O)NC(=O)C=C1)[C@@H]1O[C@@H]([C@H]([C@]1(O)C)O)CO.O.O
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	7.2564 ± 0.0006 Å
b	10.1171 ± 0.0008 Å
c	17.2505 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1266.42 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0226
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.0602
Weighted residual factors for all reflections included in the refinement	0.0602
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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.	1558892.cif
255566	2020-08-22	cif/ Adding structures of 1558892 via cif-deposit CGI script.	1558892.cif