Crystallography Open Database

Information card for entry 7118466

Preview

Structure parameters

Formula	C27 H27 N3 O4 S2
Calculated formula	C27 H27 N3 O4 S2
SMILES	S(=O)(=O)(N(c1nc(cc(N(S(=O)(=O)c2ccc(C)cc2)C)c1)c1ccccc1)C)c1ccc(C)cc1
Title of publication	Sulfonamide-directed gold-catalyzed [2+2+2]-cycloadditions of nitriles with two discrete ynamides to construct 2,4-diaminopyridine cores.
Authors of publication	Chen, Yu-Ling; Sharma, Pankaj; Liu, Rai-Shung
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	15
Pages of publication	3187 - 3190
a	9.8347 ± 0.0003 Å
b	10.7763 ± 0.0004 Å
c	13.371 ± 0.0004 Å
α	77.323 ± 0.002°
β	76.332 ± 0.002°
γ	67.333 ± 0.002°
Cell volume	1257.5 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1518
Goodness-of-fit parameter for all reflections included in the refinement	1.203
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118466.cif
177662	2016-03-05	cif/ Updating files of 7118466 Original log message: Adding full bibliography for 7118466.cif.	7118466.cif
174514	2016-01-16	cif/ Adding structures of 7118466 via cif-deposit CGI script.	7118466.cif