Crystallography Open Database

Information card for entry 7246546

Preview

Coordinates	7246546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 O2
Calculated formula	C14 H10 O2
Title of publication	Metal-free, 2-MeTHF mediated C(sp)–H functionalization of alkynes with anilines to access diaryl 1,2-diketones bearing lower E-factors
Authors of publication	Bhukta, Swadhapriya; Chatterjee, Rana; Dandela, Rambabu
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	8
Pages of publication	3034 - 3039
a	8.415 ± 0.001 Å
b	8.415 ± 0.001 Å
c	13.689 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	839.48 ± 0.19 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.1336
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.2289
Goodness-of-fit parameter for all reflections included in the refinement	0.771
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
283361 (current)	2023-05-05	cif/ Updating files of 7246546 Original log message: Adding full bibliography for 7246546.cif.	7246546.cif
282166	2023-04-01	cif/ Adding structures of 7246546 via cif-deposit CGI script.	7246546.cif