Crystallography Open Database

Information card for entry 4133546

Preview

Coordinates	4133546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 N O
Calculated formula	C11 H13 N O
SMILES	O1C(=NCCCC1)c1ccccc1
Title of publication	The Elusive Seven-Membered Cyclic Imino Ether Tetrahydrooxazepine.
Authors of publication	Verbraeken, Bart; Hullaert, Jan; van Guyse, Joachim; Van Hecke, Kristof; Winne, Johan; Hoogenboom, Richard
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	50
Pages of publication	17404 - 17408
a	11.49513 ± 0.00016 Å
b	7.96423 ± 0.0001 Å
c	10.68229 ± 0.00019 Å
α	90°
β	109.079 ± 0.0017°
γ	90°
Cell volume	924.24 ± 0.03 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	0.0376
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
243303 (current)	2019-11-26	cif/ Adding structures of 4133546 via cif-deposit CGI script.	4133546.cif