Crystallography Open Database

Information card for entry 7160404

Preview

Coordinates	7160404.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H21 Cl N2 O
Calculated formula	C29 H21 Cl N2 O
Title of publication	Ru(II)-catalyzed oxidative C-H spiroannulation of 4-arylquinazolin-2-ones with alkynes.
Authors of publication	Ajay, Chidrawar; Sridhar, B.; Subba Reddy, B. V.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	17
Pages of publication	4206 - 4211
a	9.8411 ± 0.0019 Å
b	10.4582 ± 0.0019 Å
c	10.93 ± 0.002 Å
α	93.183 ± 0.006°
β	93.558 ± 0.007°
γ	90.622 ± 0.007°
Cell volume	1120.9 ± 0.4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1003
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301106 (current)	2025-07-06	cif/ Updating files of 7160404 Original log message: Adding full bibliography for 7160404.cif.	7160404.cif
298396	2025-03-12	cif/ Adding structures of 7160404 via cif-deposit CGI script.	7160404.cif