Crystallography Open Database

Information card for entry 2021296

2021295 << 2021296 >> 2021297

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Structure parameters

Chemical name	4-(3-Methyl-3-phenylcyclobutyl)-2-[2-(3-methylbenzylidene)hydrazinyl]thiazole
Formula	C22 H23 N3 S
Calculated formula	C22 H23 N3 S
SMILES	s1c(nc(C2CC(c3ccccc3)(C2)C)c1)N/N=C/c1cc(ccc1)C
Title of publication	Investigation of the molecular structure of 4-(3-methyl-3-phenylcyclobutyl)-2-[2-(3-methylbenzylidene)hydrazinyl]thiazole in the gas and solid phases
Authors of publication	Karakurt, Tuncay
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	11
a	20.135 ± 0.006 Å
b	6.826 ± 0.002 Å
c	29.027 ± 0.009 Å
α	90°
β	100.759 ± 0.014°
γ	90°
Cell volume	3919 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1386
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2021296.cif 2021296.hkl
211618	2018-10-25	cif/ hkl/ Adding structures of 2021296 via cif-deposit CGI script.	2021296.cif 2021296.hkl