Crystallography Open Database

Information card for entry 7158450

Preview

Coordinates	7158450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N4 O2
Calculated formula	C16 H12 N4 O2
Title of publication	COS-triggered oxygen/sulfur exchange of isatins: chemoselective synthesis of functionalized isoindigos and spirothiopyrans <i>via</i> self-condensation and the thio-Diels-Alder reaction.
Authors of publication	Chen, Wei; Zhou, Hui; Ren, Bai-Hao; Ren, Wei-Min; Lu, Xiao-Bing
Journal of publication	Organic & biomolecular chemistry
Year of publication	2022
Journal volume	20
Journal issue	3
Pages of publication	678 - 685
a	22.659 ± 0.003 Å
b	8.6862 ± 0.0014 Å
c	15.721 ± 0.003 Å
α	90°
β	121.417 ± 0.009°
γ	90°
Cell volume	2640.6 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1352
Residual factor for significantly intense reflections	0.0945
Weighted residual factors for significantly intense reflections	0.2506
Weighted residual factors for all reflections included in the refinement	0.2786
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
272780 (current)	2022-02-04	cif/ Updating files of 7158448, 7158449, 7158450 Original log message: Adding full bibliography for 7158448--7158450.cif.	7158450.cif
271464	2021-12-16	cif/ Adding structures of 7158448, 7158449, 7158450 via cif-deposit CGI script.	7158450.cif