Crystallography Open Database

Information card for entry 1570358

Preview

Coordinates	1570358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 F3 N O4
Calculated formula	C19 H22 F3 N O4
SMILES	FC(F)(F)[C@H]([C@@]1(C(=O)CCC1)C(=O)OCC)CC(=O)NCc1ccccc1
Title of publication	Understanding divergent substrate stereoselectivity in the isothiourea-catalysed conjugate addition of cyclic α-substituted β-ketoesters to α,β-unsaturated aryl esters.
Authors of publication	Yuan, Ding; Goodfellow, Alister S.; Kasten, Kevin; Duan, Zhuan; Kang, Tengfei; Cordes, David B.; McKay, Aidan P.; Bühl, Michael; Boyce, Gregory R.; Smith, Andrew D.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	48
Pages of publication	14146 - 14156
a	9.15002 ± 0.00004 Å
b	14.0725 ± 0.00007 Å
c	14.39225 ± 0.00007 Å
α	90°
β	90°
γ	90°
Cell volume	1853.2 ± 0.015 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0316
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288753 (current)	2024-01-06	cif/ Updating files of 1570358, 1570359, 1570360 Original log message: Adding full bibliography for 1570358--1570360.cif.	1570358.cif
287710	2023-11-22	cif/ Adding structures of 1570358, 1570359, 1570360 via cif-deposit CGI script.	1570358.cif