Crystallography Open Database

Information card for entry 7111763

Preview

Coordinates	7111763.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cyclo-bis-((R)ethyl-1,5-triazol-2,6-pyridyl-amino-carbonyl) di(dimethylsulfoxide) solute
Chemical name	cyclo-bis-((R)ethyl-1,5-triazol-2,6-pyridyl-amino-carbonyl) di(dimethylsulfoxide) solute
Formula	C24 H30 N10 O4 S2
Calculated formula	C24 H30 N10 O4 S2
Title of publication	Formation of a cyclic tetrapeptide mimic by thermal azide‒alkyne 1,3-dipolar cycloaddition
Authors of publication	Krause, Martin R.; Goddard, Richard; Kubik, Stefan
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	29
Pages of publication	5307 - 5309
a	12.2734 ± 0.0012 Å
b	12.7812 ± 0.0013 Å
c	8.6196 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1352.1 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0776
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.1809
Weighted residual factors for all reflections included in the refinement	0.1819
Goodness-of-fit parameter for all reflections included in the refinement	1.226
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7111763.cif
96771	2014-01-29	cif/ Adding structures of 7111763, 7111764 via cif-deposit CGI script.	7111763.cif