Crystallography Open Database

Information card for entry 7159755

Preview

Coordinates	7159755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H5 O2
Calculated formula	C5 H5 O2
Title of publication	Brønsted acid- and Ni(II)-catalyzed C-H oxidation/rearrangement of cyclotriveratrylenes (CTVs) to cyclic and acyclic quinones as potential anti-cancer agents.
Authors of publication	Darole, Ratanamala S.; Choudhary, Shailendra Singh; Sharma, Himanshu; Mali, Bhupendra P.; Gopu, Booblan; Vanka, Kumar; Senthilkumar, Beeran
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	5
Pages of publication	1038 - 1046
a	6.3968 ± 0.0005 Å
b	15.9612 ± 0.0014 Å
c	4.3338 ± 0.0004 Å
α	90°
β	100.453 ± 0.003°
γ	90°
Cell volume	435.14 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	8
Hermann-Mauguin space group symbol	C 1 m 1
Hall space group symbol	C -2y
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
289613 (current)	2024-02-04	cif/ Updating files of 7159755, 7159756, 7159757, 7159758 Original log message: Adding full bibliography for 7159755--7159758.cif.	7159755.cif
288927	2024-01-07	cif/ Adding structures of 7159755, 7159756, 7159757, 7159758 via cif-deposit CGI script.	7159755.cif