Crystallography Open Database

Information card for entry 7116164

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Structure parameters

Formula	C30 H23 N3 O8 S
Calculated formula	C30 H23 N3 O8 S
SMILES	S(=O)(=O)(/N=C1\Oc2ccccc2[C@@]21C[C@@H](O[C@@H]2c1cc(N(=O)=O)ccc1)c1cccc(N(=O)=O)c1)c1ccc(cc1)C.S(=O)(=O)(/N=C1\Oc2ccccc2[C@]21C[C@H](O[C@H]2c1cc(N(=O)=O)ccc1)c1cccc(N(=O)=O)c1)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	11.441 ± 0.002 Å
b	15.055 ± 0.003 Å
c	15.927 ± 0.003 Å
α	90°
β	97.324 ± 0.004°
γ	90°
Cell volume	2721 ± 0.9 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0938
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1681
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
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.	7116164.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.	7116164.cif
129214	2014-12-30	cif/ Adding structures of 7116160, 7116161, 7116162, 7116163, 7116164 via cif-deposit CGI script.	7116164.cif