Crystallography Open Database

Information card for entry 1557996

Preview

Coordinates	1557996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H9 N O
Calculated formula	C7 H9 N O
SMILES	O1C(=NCC1)CCC#C
Title of publication	Cation−π Interactions Accelerate the Living Cationic Ring-Opening Polymerization of Unsaturated 2-Alkyl-2-oxazolines
Authors of publication	Van Den Broeck, Elias; Verbraeken, Bart; Dedecker, Karen; Cnudde, Pieter; Vanduyfhuys, Louis; Verstraelen, Toon; Van Hecke, Kristof; Jerca, Valentin Victor; Catak, Saron; Hoogenboom, Richard; Van Speybroeck, Veronique
Journal of publication	Macromolecules
Year of publication	2020
Journal volume	53
Journal issue	10
Pages of publication	3832 - 3846
a	4.0767 ± 0.0003 Å
b	15.8073 ± 0.001 Å
c	10.3549 ± 0.0007 Å
α	90°
β	99.786 ± 0.006°
γ	90°
Cell volume	657.58 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1387
Weighted residual factors for all reflections included in the refinement	0.1455
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
257163 (current)	2020-10-04	cif/ Updating files of 1557996 Original log message: Adding full bibliography for 1557996.cif.	1557996.cif
252624	2020-06-04	cif/ Updating files of 1557996 Original log message: Adding full bibliography for 1557996.cif.	1557996.cif
251511	2020-05-05	cif/ Adding structures of 1557996 via cif-deposit CGI script.	1557996.cif