Crystallography Open Database

Information card for entry 4027848

Preview

Coordinates	4027848.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Nucleoside
Formula	C21 H19 N3 O3
Calculated formula	C21 H19 N3 O3
SMILES	c12c(cccc2)c(c2cn(nn2)[C@H]2O[C@H]([C@H](O)C2)CO)cc2c1cccc2
Title of publication	Triazolyl Donor/Acceptor Chromophore Decorated Unnatural Nucleosides and Oligonucleotides with Duplex Stability Comparable to That of a Natural Adenine/Thymine Pair
Authors of publication	Subhendu Sekhar Bag; Sangita Talukdar; Katsuhiko Matsumoto; Rajen Kundu
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	278 - 291
a	10.054 ± 0.003 Å
b	12.268 ± 0.003 Å
c	14.045 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1732.3 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1127
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	0.961
Diffraction radiation probe	x-ray
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
178457 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/78.	4027848.cif
93889	2014-01-20	cif/ Adding structures of 4027848 via cif-deposit CGI script.	4027848.cif