Crystallography Open Database

Information card for entry 1516221

Preview

Coordinates	1516221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18.66667 N2 O7.33333
Calculated formula	C12 H18.6667 N2 O7.33333
SMILES	O1[C@@H](N2C(=O)NC(=O)C(=C2)C)[C@@H]2OC[C@]1([C@@H](O)C2)CO.O.O
Title of publication	Design, Synthesis, and Properties of Boat-Shaped Glucopyranosyl Nucleic Acid
Authors of publication	Mori, Kazuto; Kodama, Tetsuya; Obika, Satoshi
Journal of publication	Organic Letters
Year of publication	2011
Journal volume	13
Journal issue	22
Pages of publication	6050 - 6053
a	14.0044 ± 0.0003 Å
b	8.34399 ± 0.00015 Å
c	18.0791 ± 0.0004 Å
α	90°
β	102.479 ± 0.0007°
γ	90°
Cell volume	2062.68 ± 0.07 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Duplicate of	1502569
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210342 (current)	2018-09-02	cif/1/ Updating bibliography in entries 1502569, 1516221. Marking entry 1516221 as a duplicate of entry 1502569.	1516221.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516221.cif
129076	2014-12-26	Fixing formulae and Z values for several entries	1516221.cif
114293	2014-05-23	cif/ Adding structures of 1516221 via cif-deposit CGI script.	1516221.cif