Crystallography Open Database

Information card for entry 7224099

Preview

Structure parameters

Formula	C20 H21 N O4 S
Calculated formula	C20 H21 N O4 S
SMILES	S(=O)(=O)(/N=C(/C=C/c1ccc(cc1)C)C(=O)OCC)c1ccc(cc1)C
Title of publication	E,Z-Stereodivergent Synthesis of N-Tosyl α,β-Dehydroamino Esters via a Mukaiyama-Michael Addition
Authors of publication	Espinosa, Miguel; García Ortiz, Andrea; Blay, Gonzalo; Cardona, Luz; Muñoz, Carmen; Pedro, Jose R.
Journal of publication	RSC Adv.
Year of publication	2016
a	7.7047 ± 0.0005 Å
b	7.7334 ± 0.0005 Å
c	16.8738 ± 0.0008 Å
α	96.643 ± 0.005°
β	98.87 ± 0.004°
γ	103.083 ± 0.006°
Cell volume	955.67 ± 0.1 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0842
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1467
Weighted residual factors for all reflections included in the refinement	0.1935
Goodness-of-fit parameter for all reflections included in the refinement	0.763
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224099.cif
175413	2016-02-02	cif/ Adding structures of 7224099, 7224100 via cif-deposit CGI script.	7224099.cif