Crystallography Open Database

Information card for entry 2243571

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Structure parameters

Chemical name	(<i>E</i>)-2-{[(2-Iodophenyl)imino]methyl}-6-methylphenol
Formula	C14 H12 I N O
Calculated formula	C14 H12 I N O
SMILES	c1(ccccc1/N=C/c1cccc(c1O)C)I
Title of publication	Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-2-{[(2-iodophenyl)imino]methyl}-6-methylphenol
Authors of publication	Kansiz, Sevgi; Agar, Tuggan; Dege, Necmi; Dogan, Onur Erman; Ahmed, Ruby; Saif, Eiad
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	10
Pages of publication	1595 - 1598
a	8.173 ± 0.0004 Å
b	11.8143 ± 0.0009 Å
c	13.1721 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1271.88 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0598
Weighted residual factors for all reflections included in the refinement	0.0628
Goodness-of-fit parameter for all reflections included in the refinement	0.92
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.	2243571.cif 2243571.hkl
255919	2020-09-05	cif/ hkl/ Adding structures of 2243571 via cif-deposit CGI script.	2243571.cif 2243571.hkl