Crystallography Open Database

Information card for entry 7116162

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Structure parameters

Formula	C23 H20 N2 O4 S2
Calculated formula	C23 H20 N2 O4 S2
SMILES	S(=O)(=O)(n1c2ccccc2c(c1)/C=N/S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Intramolecular annulation of aromatic rings with N-sulfonyl 1,2,3-triazoles: divergent synthesis of 3-methylene-2,3-dihydrobenzofurans and 3-methylene-2,3-dihydroindoles
Authors of publication	Xiang-Ying Tang; Yong-Sheng Zhang; Lv He; Yin Wei; Min Shi
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	133
a	8.0251 ± 0.0006 Å
b	25.4919 ± 0.0018 Å
c	10.5814 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2164.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116162.cif
180275	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61.	7116162.cif
129214	2014-12-30	cif/ Adding structures of 7116160, 7116161, 7116162, 7116163, 7116164 via cif-deposit CGI script.	7116162.cif