Crystallography Open Database

Information card for entry 7229475

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Structure parameters

Formula	C18 H25 N O4 S
Calculated formula	C18 H25 N O4 S
SMILES	S(=O)(N[C@@H](c1ccccc1)CC1=CC(=O)OC(O1)(C)C)C(C)(C)C
Title of publication	Asymmetric synthesis of δ-amino acid derivatives via diastereoselective vinylogous Mannich reactions between N-tert-butanesulfinyl imines and dioxinone-derived lithium dienolate
Authors of publication	Li, Guijun; Xu, Xiaoliang; Tian, Hongchang; Liu, Xiaotong; Chen, Wen; Yang, Xiaodong; Zhang, Hongbin
Journal of publication	RSC Advances
Year of publication	2017
Journal volume	7
Journal issue	80
Pages of publication	50822
a	10.551 ± 0.007 Å
b	11.366 ± 0.008 Å
c	16.422 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	1969 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1202
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1263
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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.	7229475.cif
202516	2017-11-02	cif/ Adding structures of 7229473, 7229474, 7229475 via cif-deposit CGI script.	7229475.cif