Crystallography Open Database

Information card for entry 7121402

Preview

Coordinates	7121402.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H28 N2 O4 S
Calculated formula	C27 H28 N2 O4 S
Title of publication	Brønsted acid-catalyzed formal [5+2+1] cycloaddition of ynamides and isoxazoles with water: access to oxygen-bridged tetrahydro-1,4-oxazepines.
Authors of publication	Zhao, Yingying; Wang, Chunxiang; Hu, Yancheng; Wan, Boshun
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	32
Pages of publication	3963 - 3966
a	13.6905 ± 0.0007 Å
b	9.2278 ± 0.0003 Å
c	20.5114 ± 0.0011 Å
α	90°
β	106.721 ± 0.005°
γ	90°
Cell volume	2481.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0901
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1981
Weighted residual factors for all reflections included in the refinement	0.2218
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7121402.html