Crystallography Open Database

Information card for entry 4027241

Preview

Structure parameters

Formula	C6 H11 N O6 S
Calculated formula	C6 H11 N O6 S
SMILES	S(=O)(=O)(O[C@@H]1C[C@H]([NH2+]C1)C(=O)OC)[O-]
Title of publication	Asymmetric Aldol Reaction Catalyzed by the Anion of an Ionic Liquid
Authors of publication	Vincent Gauchot; Andreea R. Schmitzer
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4917 - 4923
a	8.66143 ± 0.00018 Å
b	8.7821 ± 0.00017 Å
c	11.5908 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	881.66 ± 0.03 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0229
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0618
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027241.cif
178451	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 4/02/72.	4027241.cif
81313	2013-04-15	cif/ Adding structures of 4027241 via cif-deposit CGI script.	4027241.cif