Crystallography Open Database

Information card for entry 7132171

Preview

Coordinates	7132171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 N O2 P S0.25
Calculated formula	C22 H19 N O2 S
SMILES	S1(=O)(=O)N2[C@@](c3c1cccc3)(c1ccccc1)[C@H](c1ccccc1)[C@H]2C.S1(=O)(=O)N2[C@](c3c1cccc3)(c1ccccc1)[C@@H](c1ccccc1)[C@@H]2C
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	8.6492 ± 0.0002 Å
b	17.3276 ± 0.0005 Å
c	12.0342 ± 0.0003 Å
α	90°
β	95.352 ± 0.002°
γ	90°
Cell volume	1795.7 ± 0.08 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	6
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	0.0447
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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.	7132171.cif