Crystallography Open Database

Information card for entry 2311148

Preview

Coordinates	2311148.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	6-[(2,4-Dimethylanilino)methylidene]-2-hydroxycyclohexa-2,4-dienone
Formula	C15 H15 N O2
Calculated formula	C15 H15 N O2
SMILES	Oc1cccc(/C=[NH+]/c2c(cc(cc2)C)C)c1[O-]
Title of publication	6-[(2,4-Di-methyl-anilino)methyl-idene]-2-hy-droxy-cyclo-hexa-2,4-dienone.
Authors of publication	Shujah, Shaukat; Ali, Saqib; Zia-Ur-Rehman, ?; Tahir, M. Nawaz; Meetsma, Auke
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2013
Journal volume	69
Journal issue	Pt 6
Pages of publication	o871
a	7.6731 ± 0.0008 Å
b	8.4348 ± 0.0009 Å
c	10.5806 ± 0.0012 Å
α	80.6107 ± 0.0018°
β	75.8216 ± 0.0019°
γ	63.3573 ± 0.0016°
Cell volume	592.31 ± 0.11 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0458
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
245620 (current)	2019-12-25	cif/ Adding structures of 2311148 via cif-deposit CGI script.	2311148.cif