Crystallography Open Database

Information card for entry 1570359

Preview

Coordinates	1570359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 Cl F2 N2 O5
Calculated formula	C23 H21 Cl F2 N2 O5
SMILES	ClC(F)(F)[C@H]([C@@]1(N(c2c(C1=O)cccc2)C(=O)C)C(=O)OC)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	9.32874 ± 0.00006 Å
b	14.9932 ± 0.00009 Å
c	16.18409 ± 0.00011 Å
α	90°
β	90°
γ	90°
Cell volume	2263.63 ± 0.03 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 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	0.0257
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0676
Weighted residual factors for all reflections included in the refinement	0.0678
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	1570359.cif
287710	2023-11-22	cif/ Adding structures of 1570358, 1570359, 1570360 via cif-deposit CGI script.	1570359.cif