Crystallography Open Database

Information card for entry 8105902

Preview

Coordinates	8105902.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-[2-(4-Dimethylamino-phenyl)-vinyl]-5,5-dimethyl-cyclohex-2-enone
Chemical name	3-[2-(4-Dimethylamino-phenyl)-vinyl]-5,5-dimethyl-cyclohex-2-enone
Formula	C18 H23 N O
Calculated formula	C18 H23 N O
SMILES	C1(=CC(=O)CC(C1)(C)C)/C=C/c1ccc(cc1)N(C)C
Title of publication	The crystal structure of (E)-3-(4-(dimethylamino)styryl)-5,5-dimethylcyclohex-2-en-1-one, C18H23NO
Authors of publication	Asiri, Abdullah M.; Arshad, Muhammad Nadeem; Albukhari, Soha M.; Al-Soliemy, Amerah M.; Khan, Salman A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	5
Pages of publication	953 - 955
a	6.0033 ± 0.0003 Å
b	11.5667 ± 0.0007 Å
c	23.5556 ± 0.0012 Å
α	77.121 ± 0.005°
β	89.635 ± 0.004°
γ	78.852 ± 0.005°
Cell volume	1563.27 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 3 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1223
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1482
Weighted residual factors for all reflections included in the refinement	0.1733
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
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
278651 (current)	2022-10-20	cif/ Adding structures of 8105902 via cif-deposit CGI script.	8105902.cif