Crystallography Open Database

Information card for entry 4029161

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Structure parameters

Formula	C22 H18 N2
Calculated formula	C22 H18 N2
SMILES	n1(nc(c2ccccc2)cc1c1ccc(cc1)C)c1ccccc1
Title of publication	Preparation of 3,5-disubstituted pyrazoles and isoxazoles from terminal alkynes, aldehydes, hydrazines, and hydroxylamine.
Authors of publication	Harigae, Ryo; Moriyama, Katsuhiko; Togo, Hideo
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	5
Pages of publication	2049 - 2058
a	8.1755 ± 0.0007 Å
b	11.8379 ± 0.001 Å
c	17.2853 ± 0.0014 Å
α	90°
β	100.316 ± 0.001°
γ	90°
Cell volume	1645.8 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
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	0.088
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029161.cif
178470	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 4/02/91.	4029161.cif
106739	2014-03-15	cif/ Adding structures of 4029161 via cif-deposit CGI script.	4029161.cif