Crystallography Open Database

Information card for entry 1555396

Preview

Coordinates	1555396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H20 N2 O7
Calculated formula	C13 H20 N2 O7
SMILES	O1c2n(cc(c(=O)n2)C)[C@@H]2O[C@@H]([C@@H](O)[C@@H](O)[C@H]1C2)CO.OC
Title of publication	Seven-Membered Ring Nucleoside Analogues: Stereoselective Synthesis and Studies on Their Conformational Properties.
Authors of publication	Habibian, Maryam; Martínez-Montero, Saúl; Portella, Guillem; Chua, Zhijie; Bohle, D. Scott; Orozco, Modesto; Damha, Masad J.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	21
Pages of publication	5416 - 5419
a	7.5247 ± 0.0004 Å
b	13.1309 ± 0.0007 Å
c	15.066 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1488.61 ± 0.14 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	0.0376
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
238605 (current)	2019-11-24	cif/ Adding structures of 1555396 via cif-deposit CGI script.	1555396.cif