Crystallography Open Database

Information card for entry 7112209

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Structure parameters

Formula	C22 H22 O6 S
Calculated formula	C22 H22 O6 S
SMILES	S1[C@H]([C@@H](C(=O)c2ccccc2)C(C(=O)OC)(C(=O)OC)[C@@H](O)C1)c1ccccc1.S1[C@@H]([C@H](C(=O)c2ccccc2)C(C(=O)OC)(C(=O)OC)[C@H](O)C1)c1ccccc1
Title of publication	[3+3] Annulation of donor-acceptor cyclopropanes with mercaptoacetaldehyde: application to the synthesis of tetrasubstituted thiophenes
Authors of publication	Gopal Sathishkannan; Kannupal Srinivasan
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4062
a	7.107 ± 0.003 Å
b	8.543 ± 0.003 Å
c	34.204 ± 0.008 Å
α	90°
β	95.99 ± 0.02°
γ	90°
Cell volume	2065.4 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.114
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
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.	7112209.cif
180236	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 7/11/22.	7112209.cif
126140	2014-11-01	cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries.	7112209.cif
108186	2014-03-28	cif/ Adding structures of 7112209, 7112210 via cif-deposit CGI script.	7112209.cif