Crystallography Open Database

Information card for entry 4033625

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Structure parameters

Formula	C36 H36 N6 O2
Calculated formula	C36 H36 N6 O2
SMILES	n1[nH]c(cc1c1ccc(cc1)C)c1nc(ccc1)c1nnc(c(n1)c1ccccc1)c1ccccc1.O1CCCC1.OCC
Title of publication	Synthesis of 1<i>H</i>-Pyrazol-5-yl-pyridin-2-yl-[1,2,4]triazinyl Soft-Lewis Basic Complexants via Metal and Oxidant Free [3 + 2] Dipolar Cycloaddition of Terminal Ethynyl Pyridines with Tosylhydrazides.
Authors of publication	Veerakanellore, Giri Babu; Smith, Caris M.; Vasiliu, Monica; Oliver, Allen G.; Dixon, David A.; Carrick, Jesse D.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	11.0293 ± 0.0011 Å
b	30.286 ± 0.003 Å
c	11.1297 ± 0.0011 Å
α	90°
β	114.053 ± 0.002°
γ	90°
Cell volume	3394.9 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0606
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4033625.cif
219612	2019-10-28	cif/ Adding structures of 4033625 via cif-deposit CGI script.	4033625.cif