Crystallography Open Database

Information card for entry 7224100

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Structure parameters

Formula	C23 H27 N O6 S
Calculated formula	C23 H27 N O6 S
SMILES	S(=O)(=O)(NC(=C\C(c1ccccc1)C(C)(C)C(=O)OC)\C(=O)OC)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	10.147 ± 0.0002 Å
b	18.659 ± 0.0003 Å
c	14.83 ± 0.0002 Å
α	90°
β	125.439 ± 0.001°
γ	90°
Cell volume	2287.61 ± 0.07 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.1572
Goodness-of-fit parameter for all reflections included in the refinement	0.907
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
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.	7224100.cif
175413	2016-02-02	cif/ Adding structures of 7224099, 7224100 via cif-deposit CGI script.	7224100.cif