Crystallography Open Database

Information card for entry 7132168

Preview

Coordinates	7132168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N O6 S
Calculated formula	C13 H13 N O6 S
SMILES	c12ccccc1[C@]1(C(=O)OCC)[C@H](CN1S2(=O)=O)C(=O)O.c12ccccc1[C@@]1(C(=O)OCC)[C@@H](CN1S2(=O)=O)C(=O)O
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	29.787 ± 0.005 Å
b	7.0172 ± 0.0012 Å
c	13.601 ± 0.002 Å
α	90°
β	103.886 ± 0.003°
γ	90°
Cell volume	2759.8 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1001
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.1631
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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.	7132168.cif