Crystallography Open Database

Information card for entry 7157567

Preview

Coordinates	7157567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19 F N2 O2
Calculated formula	C25 H19 F N2 O2
SMILES	O=C1c2nc3c(cc2C(=C1c1ccc(F)cc1)Nc1ccccc1)cc(cc3)C.O
Title of publication	Synthesis of cyclopentaquinolinone and cyclopentapyridinone from ortho-alkynyl-N-arylaldehyde via superbase-promoted C-N, C-O and C-C bond formation.
Authors of publication	Saini, Kapil Mohan; Saunthwal, Rakesh K.; Sushmita, ?; Verma, Akhilesh K.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	29
Pages of publication	5594 - 5601
a	6.155 ± 0.0005 Å
b	15.283 ± 0.0011 Å
c	10.6069 ± 0.0009 Å
α	90°
β	94.491 ± 0.006°
γ	90°
Cell volume	994.69 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298.15 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	0.0987
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
255081 (current)	2020-08-06	cif/ Updating files of 7157567 Original log message: Adding full bibliography for 7157567.cif.	7157567.cif
253754	2020-07-04	cif/ Adding structures of 7157567 via cif-deposit CGI script.	7157567.cif