Crystallography Open Database

Information card for entry 1545179

Preview

Coordinates	1545179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H8 Br N5 O S
Calculated formula	C8 H8 Br N5 O S
SMILES	Brc1snc2c1nc([nH]c2=O)/N=C/N(C)C
Title of publication	Expanding a fluorescent RNA alphabet: synthesis, photophysics and utility of isothiazole-derived purine nucleoside surrogates.
Authors of publication	Rovira, Alexander R.; Fin, Andrea; Tor, Yitzhak
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	4
Pages of publication	2983 - 2993
a	15.3538 ± 0.0006 Å
b	4.3958 ± 0.0002 Å
c	17.1443 ± 0.0006 Å
α	90°
β	112.351 ± 0.001°
γ	90°
Cell volume	1070.18 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0227
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0555
Weighted residual factors for all reflections included in the refinement	0.0562
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196338 (current)	2017-05-06	cif/ Updating files of 1545178, 1545179, 1545180 Original log message: Adding full bibliography for 1545178--1545180.cif.	1545179.cif
194999	2017-04-05	cif/ Updating files of 1545178, 1545179, 1545180 Original log message: Adding full bibliography for 1545178--1545180.cif.	1545179.cif
191145	2017-01-31	cif/ Adding structures of 1545178, 1545179, 1545180 via cif-deposit CGI script.	1545179.cif