Crystallography Open Database

Information card for entry 7158040

Preview

Coordinates	7158040.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-phenyl-1H-pyrano[4,3-b]quinolin-1-one
Formula	C18 H11 N O2
Calculated formula	C18 H11 N O2
SMILES	o1c(c2ccccc2)cc2nc3c(cc2c1=O)cccc3
Title of publication	Transition-metal-free oxidative cyclization reaction of enynals to access pyrane-2-one derivatives.
Authors of publication	Ansari, Farzaneh; Khosravi, Hormoz; Abbasi Kejani, Alireza; Armaghan, Mahsa; Frank, Walter; Balalaie, Saeed; Jafarpour, Farnaz
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	19
Pages of publication	4263 - 4267
a	8.16 ± 0.0016 Å
b	5.6 ± 0.0011 Å
c	27.7 ± 0.006 Å
α	90°
β	94 ± 0.03°
γ	90°
Cell volume	1262.7 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1256
Residual factor for significantly intense reflections	0.0928
Weighted residual factors for significantly intense reflections	0.1455
Weighted residual factors for all reflections included in the refinement	0.155
Goodness-of-fit parameter for all reflections included in the refinement	1.331
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
266165 (current)	2021-06-05	cif/ Updating files of 7158040 Original log message: Adding full bibliography for 7158040.cif.	7158040.cif
264389	2021-04-22	cif/ Adding structures of 7158040 via cif-deposit CGI script.	7158040.cif