Crystallography Open Database

Information card for entry 7125683

Preview

Coordinates	7125683.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H9 N S
Calculated formula	C13 H9 N S
Title of publication	Direct synthesis of 2-arylazulenes by [8+2] cycloaddition of 2H-cyclohepta[b]furan-2-ones with silyl enol ethers.
Authors of publication	Shoji, Taku; Sugiyama, Shuhei; Kobayashi, Yoshiaki; Yamazaki, Akari; Ariga, Yukino; Katoh, Ryuzi; Wakui, Hiroki; Yasunami, Masafumi; Ito, Shunji
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	10
Pages of publication	1485 - 1488
a	10.6375 ± 0.0005 Å
b	16.3123 ± 0.0007 Å
c	12.1927 ± 0.0006 Å
α	90°
β	102.832 ± 0.005°
γ	90°
Cell volume	2062.86 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0855
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1155
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
248798 (current)	2020-03-05	cif/ Updating files of 7125682, 7125683, 7125684, 7125685 Original log message: Adding full bibliography for 7125682--7125685.cif.	7125683.cif
245466	2019-12-21	cif/ Adding structures of 7125682, 7125683, 7125684, 7125685 via cif-deposit CGI script.	7125683.cif