Crystallography Open Database

Information card for entry 7159349

Preview

Coordinates	7159349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 N2 O2 S
Calculated formula	C22 H18 N2 O2 S
Title of publication	Copper-catalyzed reaction of benzoxazinanones with sulfilimines: access to 2-ethynyl-benzoimidazoles <i>via</i> an abnormal skeletal rearrangement.
Authors of publication	Zhang, Tao; Ni, Yifeng; Sun, Jiangtao
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	22
Pages of publication	4583 - 4586
a	9.1365 ± 0.0002 Å
b	21.846 ± 0.0004 Å
c	10.2421 ± 0.0002 Å
α	90°
β	116.044 ± 0.001°
γ	90°
Cell volume	1836.7 ± 0.07 Å³
Cell temperature	213 K
Ambient diffraction temperature	213 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284966 (current)	2023-07-05	cif/ Updating files of 7159349, 7159350 Original log message: Adding full bibliography for 7159349--7159350.cif.	7159349.cif
283797	2023-05-16	cif/ Adding structures of 7159349, 7159350 via cif-deposit CGI script.	7159349.cif