Crystallography Open Database

Information card for entry 7132170

Preview

Coordinates	7132170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 N O2 S
Calculated formula	C21 H17 N O2 S
SMILES	S1(=O)(=O)NCC(=C(c2c1cccc2)c1ccccc1)c1ccccc1
Title of publication	Synthesis of benzo[<i>f</i>][1,2]thiazepine 1,1-dioxides based on the visible-light-mediated aza Paternò-Büchi reaction of benzo[<i>d</i>]isothiazole 1,1-dioxides with alkenes.
Authors of publication	Wang, Yi-Lin; Liu, Peng-Xiang; Zhang, Huan-Huan; Xu, Peng-Fei; Luo, Yong-Chun
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
a	6.9772 ± 0.0003 Å
b	19.639 ± 0.0011 Å
c	25.1001 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3439.3 ± 0.3 Å³
Cell temperature	247 ± 3 K
Ambient diffraction temperature	247 ± 3 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
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
286626 (current)	2023-10-03	cif/ Adding structures of 7132167, 7132168, 7132169, 7132170, 7132171, 7132172 via cif-deposit CGI script.	7132170.cif