Crystallography Open Database

Information card for entry 1552458

Preview

Coordinates	1552458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 F3 N3 O2
Calculated formula	C28 H26 F3 N3 O2
Title of publication	Isothiourea-catalysed enantioselective Michael addition of N-heterocyclic pronucleophiles to α,β-unsaturated aryl esters
Authors of publication	Shu, Chang; Liu, Honglei; Slawin, Alexandra M. Z.; Carpenter-Warren, Cameron; Smith, Andrew D.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	1
Pages of publication	241 - 247
a	13.5575 ± 0.0002 Å
b	23.9425 ± 0.0003 Å
c	19.8418 ± 0.0003 Å
α	90°
β	93.584 ± 0.002°
γ	90°
Cell volume	6428.06 ± 0.16 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0499
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
257299 (current)	2020-10-06	cif/ Updating files of 1552456, 1552457, 1552458 Original log message: Adding full bibliography for 1552456--1552458.cif.	1552458.cif
247629	2020-02-04	cif/ Updating files of 1552456, 1552457, 1552458 Original log message: Adding full bibliography for 1552456--1552458.cif.	1552458.cif
219467	2019-10-24	cif/ Adding structures of 1552456, 1552457, 1552458 via cif-deposit CGI script.	1552458.cif