Crystallography Open Database

Information card for entry 4036330

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Structure parameters

Formula	C23 H30 F N O3 S
Calculated formula	C23 H30 F N O3 S
SMILES	S(N[C@H]([C@](F)(Cc1ccccc1)C(=O)OCC)c1ccc(cc1)C)(=O)C(C)(C)C
Title of publication	Diastereoselective Addition of Metal α-Fluoroenolates of Carboxylate Esters to N-tert-Butylsulfinyl Imines: Synthesis of α-Fluoro-β-amino Acids.
Authors of publication	Shang, Huaqi; Li, Ya; Li, Xiang; Ren, Xinfeng
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	17
Pages of publication	8739 - 8747
a	5.5042 ± 0.0002 Å
b	15.9784 ± 0.0008 Å
c	25.4579 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2238.98 ± 0.17 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
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	0.1004
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1431
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4036330.cif
234559	2019-11-23	cif/ Adding structures of 4036330 via cif-deposit CGI script.	4036330.cif