Crystallography Open Database

Information card for entry 7155866

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Structure parameters

Chemical name	(R,R)-3-(2-methylpropane-2-sulfinylamino)-2,2-dimethyl-3-phenylpropanoic acid
Formula	C15 H23 N O3 S
Calculated formula	C15 H23 N O3 S
SMILES	S(=O)(N[C@@H](C(C(=O)O)(C)C)c1ccccc1)C(C)(C)C
Title of publication	Stereodivergent Mannich reaction of bis(trimethylsilyl)ketene acetals with N-tert-butanesulfinyl imines by Lewis acid or Lewis base activation, a one-pot protocol to obtain chiral β-amino acids
Authors of publication	Cantú-Reyes, Margarita; Alvarado-Beltrán, Isabel; Ballinas-Indilí, Ricardo; Álvarez-Toledano, Cecilio; Hernández-Rodríguez, Marcos
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	18.7982 ± 0.0016 Å
b	6.0423 ± 0.0005 Å
c	14.304 ± 0.0012 Å
α	90°
β	101.908 ± 0.004°
γ	90°
Cell volume	1589.7 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155866.cif
200273	2017-09-07	cif/ Adding structures of 7155866 via cif-deposit CGI script.	7155866.cif