Crystallography Open Database

Information card for entry 1513159

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Structure parameters

Formula	C17 H15 Cl2 N O4 S
Calculated formula	C17 H15 Cl2 N O4 S
SMILES	Clc1ccc(S(=O)(=O)N2C(=Cc3c(C2OC)ccc(Cl)c3)OC)cc1
Title of publication	Cu-Catalyzed 1,2-Dihydroisoquinolines Synthesis fromo-Ethynyl Benzacetals and Sulfonyl Azides
Authors of publication	Sun, Lang; Zhu, Yuanxun; Lu, Ping; Wang, Yanguang
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	22
Pages of publication	5894
a	11.6058 ± 0.001 Å
b	7.0455 ± 0.0005 Å
c	21.6906 ± 0.0016 Å
α	90°
β	95.904 ± 0.007°
γ	90°
Cell volume	1764.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0578
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513159.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513159.cif
91737	2013-12-13	cif/ Adding structures of 1513159 via cif-deposit CGI script.	1513159.cif