Crystallography Open Database

Information card for entry 7155002

Preview

Coordinates	7155002.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pyrido[1,2,a]indole
Chemical name	(4-fluorophenyl)(10-(2-fluorophenyl)pyrido[1,2-a]indol-9-yl)methanone
Formula	C25 H15 F2 N O
Calculated formula	C25 H15 F2 N O
SMILES	O=C(c1ccc(F)cc1)c1c2n(c3c(c2c2c(cccc2)F)cccc3)ccc1
Title of publication	Rhodium-catalyzed pyridannulation of indoles with diazoenals: a direct approach to pyrido[1,2-a]indoles.
Authors of publication	Dawande, Sudam Ganpat; Lad, Bapurao Sudam; Prajapati, Sunitkumar; Katukojvala, Sreenivas
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	24
Pages of publication	5569 - 5573
a	9.3775 ± 0.0007 Å
b	11.0241 ± 0.0008 Å
c	9.5231 ± 0.0006 Å
α	90°
β	110.422 ± 0.004°
γ	90°
Cell volume	922.61 ± 0.11 Å³
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1746
Weighted residual factors for all reflections included in the refinement	0.1797
Goodness-of-fit parameter for all reflections included in the refinement	1.1402
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
278046 (current)	2022-09-21	cod/ Updated space group information using the 'cif_filter' program.	7155002.cif
205752	2018-01-26	cif/7 Fixing some Z values and formulae	7155002.cif
183756	2016-06-18	cif/ Updating files of 7155002 Original log message: Adding full bibliography for 7155002.cif.	7155002.cif
177277	2016-03-04	cif/ Adding structures of 7155002 via cif-deposit CGI script.	7155002.cif