Crystallography Open Database

Information card for entry 1546690

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Structure parameters

Chemical name	4,6-Di-<i>tert</i>-butyl-2-({[4-(diethylamino)phenyl]imino}methyl)phenol
Formula	C25 H36 N2 O
Calculated formula	C25 H36 N2 O
SMILES	Oc1c(/C=N/c2ccc(N(CC)CC)cc2)cc(cc1C(C)(C)C)C(C)(C)C
Title of publication	4,6-Di-<i>tert</i>-butyl-2-({[4-(diethylamino)phenyl]imino}methyl)phenol
Authors of publication	Rani, C. Vidya; Mitu, L.; Chakkaravarthi, G.; Rajagopal, G.
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	4
Pages of publication	x170572
a	8.9303 ± 0.0015 Å
b	15.572 ± 0.003 Å
c	9.4824 ± 0.0016 Å
α	90°
β	117.32 ± 0.008°
γ	90°
Cell volume	1171.6 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.083
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1678
Weighted residual factors for all reflections included in the refinement	0.1893
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546690.cif 1546690.hkl
199284	2017-07-25	cif/ hkl/ Adding structures of 1546690 via cif-deposit CGI script.	1546690.cif 1546690.hkl