Crystallography Open Database

Information card for entry 7157737

Preview

Coordinates	7157737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 N2 O
Calculated formula	C20 H14 N2 O
SMILES	O=C(c1n2c(nc(c3ccccc3)c2)ccc1)c1ccccc1
Title of publication	Metal-free benzoylation of imidazoheterocycles by oxidative decarboxylation of arylglyoxylic acids.
Authors of publication	Jaspal, Sonam; Shinde, Vikki N.; Meena, Neha; Nipate, Dhananjay S.; Rangan, Krishnan; Kumar, Anil
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	44
Pages of publication	9072 - 9080
a	8.3127 ± 0.0002 Å
b	17.1849 ± 0.0003 Å
c	20.9916 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2998.71 ± 0.11 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation probe	x-ray
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
259620 (current)	2020-12-06	cif/ Updating files of 7157737 Original log message: Adding full bibliography for 7157737.cif.	7157737.cif
258503	2020-10-21	cif/ Adding structures of 7157737 via cif-deposit CGI script.	7157737.cif