Crystallography Open Database

Information card for entry 7132167

Preview

Coordinates	7132167.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)N2[C@@]([C@H](c3ccccc3)C2)(c2ccccc2)c2ccccc12.S1(=O)(=O)N2C[C@@H]([C@]2(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	15.7591 ± 0.0003 Å
b	7.2376 ± 0.0001 Å
c	17.3492 ± 0.0003 Å
α	90°
β	116.14 ± 0.002°
γ	90°
Cell volume	1776.42 ± 0.06 Å³
Cell temperature	295.5 ± 0.11 K
Ambient diffraction temperature	295.5 ± 0.11 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296876 (current)	2024-12-16	cif/7: Fixing Z values and formulae	7132167.cif
286626	2023-10-03	cif/ Adding structures of 7132167, 7132168, 7132169, 7132170, 7132171, 7132172 via cif-deposit CGI script.	7132167.cif