Crystallography Open Database

Information card for entry 7153647

Preview

Structure parameters

Formula	C16 H17 N O2 S
Calculated formula	C16 H17 N O2 S
SMILES	S1(=O)(=O)N(c2c(c3c1ccc(c3)C)ccc(c2)C)CC
Title of publication	Synthesis of benzosultams via an intramolecular sp2 C-H bond amination reaction of o-arylbenzenesulfonamides under metal-free conditions.
Authors of publication	Li, Yuewen; Ding, Qiuping; Qiu, Guanyinsheng; Wu, Jie
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	1
Pages of publication	149 - 155
a	9.396 ± 0.004 Å
b	17.34 ± 0.006 Å
c	9.934 ± 0.004 Å
α	90°
β	114.283 ± 0.004°
γ	90°
Cell volume	1475.3 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0804
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1731
Weighted residual factors for all reflections included in the refinement	0.1882
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7153647.cif
180322	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/36.	7153647.cif
105754	2014-03-12	cif/ Adding structures of 7153646, 7153647 via cif-deposit CGI script.	7153647.cif