Crystallography Open Database

Information card for entry 1559112

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Structure parameters

Formula	C24 H25 F3 N2 O3
Calculated formula	C24 H25 F3 N2 O3
SMILES	O=C(OCC)/C=C(\N[C@]1(c2ccccc2N(C)C1=O)[C@@H](CC)c1ccccc1)C(F)(F)F
Title of publication	Catalytic Asymmetric Synthesis of Quaternary Trifluoromethyl α- to ϵ-Amino Acid Derivatives via Umpolung Allylation/2-aza-Cope Rearrangement
Authors of publication	Sun, Xi-Shang; Wang, Xing-Heng; Tao, Hai-Yan; Wei, Liang; Wang, Chun-Jiang
Journal of publication	Chemical Science
Year of publication	2020
a	12.227 ± 0.005 Å
b	15.501 ± 0.005 Å
c	12.834 ± 0.004 Å
α	90°
β	100.74 ± 0.02°
γ	90°
Cell volume	2389.8 ± 1.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0851
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1301
Weighted residual factors for all reflections included in the refinement	0.1475
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559112.cif
256512	2020-09-18	cif/ Adding structures of 1559110, 1559111, 1559112 via cif-deposit CGI script.	1559112.cif