Crystallography Open Database

Information card for entry 7158339

Preview

Coordinates	7158339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H19 N O
Calculated formula	C30 H19 N O
SMILES	o1c2n3c(c(c(c4ccccc4)c2c2ccccc12)c1ccccc1)cc1c3cccc1
Title of publication	Copper-catalyzed synthesis of 1-(2-benzofuryl)-N-heteroarenes from <i>o</i>-hydroxy-<i>gem</i>-(dibromovinyl)benzenes and N-heteroarenes.
Authors of publication	Rao, Maddali L. N.; Islam, Sk Shamim
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	41
Pages of publication	9076 - 9080
a	7.4594 ± 0.0004 Å
b	11.112 ± 0.0005 Å
c	12.7546 ± 0.0006 Å
α	72.929 ± 0.001°
β	85.141 ± 0.001°
γ	80.711 ± 0.001°
Cell volume	996.6 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
270495 (current)	2021-11-06	cif/ Updating files of 7158339 Original log message: Adding full bibliography for 7158339.cif.	7158339.cif
269881	2021-10-10	cif/ Adding structures of 7158339 via cif-deposit CGI script.	7158339.cif