Crystallography Open Database

Information card for entry 4035497

Preview

Coordinates	4035497.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H14 N2 O2
Calculated formula	C21 H14 N2 O2
SMILES	O=C(Nc1ccccc1C1=Nc2c(C1=O)cccc2)c1ccccc1
Title of publication	Solvent-Dependent Copper-Catalyzed Indolyl C3-Oxygenation and N1-Cyclization Reactions: Selective Synthesis of 3 H-Indol-3-ones and Indolo[1,2- c]quinazolines.
Authors of publication	Guo, Shenghai; Wang, Fang; Tao, Li; Zhang, Xinying; Fan, Xuesen
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	7
Pages of publication	3889 - 3896
a	4.5911 ± 0.0002 Å
b	14.4019 ± 0.0004 Å
c	12.1555 ± 0.0004 Å
α	90°
β	90.25 ± 0.003°
γ	90°
Cell volume	803.72 ± 0.05 Å³
Cell temperature	297.28 ± 0.12 K
Ambient diffraction temperature	297.28 ± 0.12 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
226947 (current)	2019-11-11	cif/ Adding structures of 4035497 via cif-deposit CGI script.	4035497.cif