Crystallography Open Database

Information card for entry 4133545

Preview

Coordinates	4133545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H13 N O S
Calculated formula	C10 H13 N O S
SMILES	s1c(C2=NCCCCO2)ccc1C
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	6.45 ± 0.00012 Å
b	10.41727 ± 0.00014 Å
c	14.8501 ± 0.0002 Å
α	90°
β	99.2411 ± 0.0017°
γ	90°
Cell volume	984.85 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0294
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
243302 (current)	2019-11-26	cif/ Adding structures of 4133545 via cif-deposit CGI script.	4133545.cif