Crystallography Open Database

Information card for entry 2242763

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Structure parameters

Chemical name	(<i>E</i>)-2,4-di-<i>tert</i>-butyl-6-[(3-chloro-4-methylphenylimino)methyl]phenol
Formula	C22 H28 Cl N O
Calculated formula	C22 H28 Cl N O
SMILES	Clc1c(C)ccc(/N=C/c2cc(cc(c2O)C(C)(C)C)C(C)(C)C)c1
Title of publication	Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-2,4-di-<i>tert</i>-butyl-6-[(3-chloro-4-methylphenylimino)methyl]phenol
Authors of publication	Kansiz, Sevgi; Macit, Mustafa; Dege, Necmi; Pavlenko, Vadim A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	12
Pages of publication	1887 - 1890
a	9.6753 ± 0.001 Å
b	7.0072 ± 0.0006 Å
c	15.3749 ± 0.0013 Å
α	90°
β	93.425 ± 0.007°
γ	90°
Cell volume	1040.51 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0923
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1523
Weighted residual factors for all reflections included in the refinement	0.1681
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2242763.cif 2242763.hkl
212312	2018-12-04	cif/ hkl/ Adding structures of 2242763 via cif-deposit CGI script.	2242763.cif 2242763.hkl