Crystallography Open Database

Information card for entry 7158083

Preview

Coordinates	7158083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N O3 S
Calculated formula	C18 H17 N O3 S
SMILES	C1(=O)c2ccccc2[C@@H]([C@H]1NS(=O)(=O)c1ccc(cc1)C)C=C.C1(=O)c2ccccc2[C@H]([C@@H]1NS(=O)(=O)c1ccc(cc1)C)C=C
Title of publication	Catalyst-controlled divergent transformations of <i>N</i>-sulfonyl-1,2,3-triazoles into isoquinolin-3-ones and 2-aminoindanones.
Authors of publication	Lee, Kyu Ree; Jung, Da Jung; Ahn, Subin; Kim, Ji Won; Lee, Sang-Gi
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	23
Pages of publication	5093 - 5097
a	9.4401 ± 0.0002 Å
b	9.786 ± 0.0002 Å
c	10.7338 ± 0.0002 Å
α	64.5184 ± 0.001°
β	74.1018 ± 0.0011°
γ	69.7646 ± 0.001°
Cell volume	830.67 ± 0.03 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0685
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1243
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
267249 (current)	2021-07-05	cif/ Updating files of 7158083, 7158084 Original log message: Adding full bibliography for 7158083--7158084.cif.	7158083.cif
265354	2021-05-20	cif/ Adding structures of 7158083, 7158084 via cif-deposit CGI script.	7158083.cif