Crystallography Open Database

Information card for entry 7245679

Preview

Coordinates	7245679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 N2 O6
Calculated formula	C12 H16 N2 O6
SMILES	N1([C@@H]2O[C@@H]([C@@H]3[C@H]2OC(O3)(C)C)CO)C(=O)NC(=O)C=C1
Title of publication	Characteristic 1H NMR spectra of β-d-ribofuranosides and ribonucleosides: factors driving furanose ring conformations
Authors of publication	Walczak, Dominik; Sikorski, Artur; Grzywacz, Daria; Nowacki, Andrzej; Liberek, Beata
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	45
Pages of publication	29223 - 29239
a	5.2226 ± 0.0003 Å
b	12.772 ± 0.0007 Å
c	19.8559 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1324.45 ± 0.13 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0591
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
278579 (current)	2022-10-14	cif/ Adding structures of 7245679 via cif-deposit CGI script.	7245679.cif