Crystallography Open Database

Information card for entry 7159892

Preview

Coordinates	7159892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H29 Cl N2 O
Calculated formula	C34 H29 Cl N2 O
SMILES	Clc1ccc2nc(c(c(c2c1)c1ccccc1)c1nc2c(c(c1)c1ccc(cc1)C)C(=O)CC(C2)(C)C)C
Title of publication	Copper-catalyzed dehydrogenative cyclization/alkenylation towards dihydroquinolinones.
Authors of publication	Pari, Keerthana; Fazlur-Rahman, Nawaz Khan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	20
Pages of publication	4163 - 4171
a	13.672 ± 0.0011 Å
b	11.8313 ± 0.0009 Å
c	17.7342 ± 0.0012 Å
α	90°
β	103.345 ± 0.003°
γ	90°
Cell volume	2791.2 ± 0.4 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1192
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1524
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
293260 (current)	2024-07-05	cif/ Updating files of 7159892 Original log message: Adding full bibliography for 7159892.cif.	7159892.cif
291172	2024-04-11	cif/ Adding structures of 7159892 via cif-deposit CGI script.	7159892.cif