Crystallography Open Database

Information card for entry 4027210

Preview

Coordinates	4027210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 N2 O8
Calculated formula	C19 H26 N2 O8
SMILES	[C@@]12(C[C@@]3(C[C@@]3([C@H]1O[C@H](C2)N1C(=O)NC(=O)C(=C1)C)O)CC(=O)OCC)O.C(=O)(C)OCC
Title of publication	Synthesis, Pairing, and Cellular Uptake Properties of C(6')-Functionalized Tricyclo-DNA
Authors of publication	Jory Lietard; Christian J. Leumann
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4566 - 4577
a	36.7114 ± 0.0004 Å
b	36.7114 ± 0.0004 Å
c	6.5334 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	8805.24 ± 0.19 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	79
Hermann-Mauguin space group symbol	I 4
Hall space group symbol	I 4
Residual factor for all reflections	0.1122
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.1836
Weighted residual factors for all reflections included in the refinement	0.2037
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
178089 (current)	2016-03-10	cif/4 Fixing Z values and formulae	4027210.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027210.cif
81278	2013-04-14	cif/ Adding structures of 4027210 via cif-deposit CGI script.	4027210.cif