Crystallography Open Database

Information card for entry 4133544

Preview

Coordinates	4133544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N O2
Calculated formula	C13 H13 N O2
SMILES	O1C(=NCCCC1)c1oc2ccccc2c1
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	9.67683 ± 0.00019 Å
b	11.05812 ± 0.00017 Å
c	20.5604 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2200.12 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
243301 (current)	2019-11-26	cif/ Adding structures of 4133544 via cif-deposit CGI script.	4133544.cif