Crystallography Open Database

Information card for entry 4027172

Preview

Coordinates	4027172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 N2 O5 S2
Calculated formula	C23 H20 N2 O5 S2
SMILES	S1(=O)(=O)N=S([O-])(=O)c2c1cccc2.O(c1ccc(/C=C2\c3c([NH+]=C2C)cccc3)cc1)C
Title of publication	Preparation and Characterization of Aryl or Heteroaryl(3-indolyl)methyliumo-Benzenedisulfonimides
Authors of publication	Margherita Barbero; Silvano Cadamuro; Fabrizio Cauda; Stefano Dughera; Giuliana Gervasio; Paolo Venturello
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4278 - 4287
a	26.1638 ± 0.0012 Å
b	13.1605 ± 0.0004 Å
c	14.4032 ± 0.0006 Å
α	90°
β	118.224 ± 0.005°
γ	90°
Cell volume	4369.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1588
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	0.821
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
302841 (current)	2025-10-09	Fixing Z values and formulae	4027172.cif
178450	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027172.cif
81240	2013-04-14	cif/ Adding structures of 4027172 via cif-deposit CGI script.	4027172.cif