Crystallography Open Database

Information card for entry 1558389

Preview

Coordinates	1558389.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-N-(2-(2-hydroxy-3-phenoxypropyl)phenyl)acetamide
Formula	C17 H19 N O3
Calculated formula	C17 H19 N O3
Title of publication	Palladium-catalyzed synthesis of β-hydroxy compounds via a strained 6,4-palladacycle from directed C‒H activation of anilines and C‒O insertion of epoxides
Authors of publication	Thombal, Raju S.; Feoktistova, Taisiia; González-Montiel, Gisela A.; Cheong, Paul H.-Y.; Lee, Yong Rok
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	27
Pages of publication	7260 - 7265
a	10.206 ± 0.0004 Å
b	11.8825 ± 0.0005 Å
c	12.7337 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1544.25 ± 0.11 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
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	0.0585
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.128
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257297 (current)	2020-10-06	cif/ Updating files of 1558389 Original log message: Adding full bibliography for 1558389.cif.	1558389.cif
254939	2020-08-06	cif/ Updating files of 1558389 Original log message: Adding full bibliography for 1558389.cif.	1558389.cif
253342	2020-06-23	cif/ Adding structures of 1558389 via cif-deposit CGI script.	1558389.cif