Crystallography Open Database

Information card for entry 7157749

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Coordinates	7157749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N O4 S
Calculated formula	C18 H17 N O4 S
Title of publication	Pd-Catalyzed asymmetric [5 + 2] cycloaddition of vinylethylene carbonates and cyclic imines: access to N-fused 1,3-oxazepines.
Authors of publication	Ahn, Hye-In; Park, Jong-Un; Xuan, Zi; Kim, Ju Hyun
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	48
Pages of publication	9826 - 9830
a	13.738 ± 0.013 Å
b	15.885 ± 0.013 Å
c	7.706 ± 0.006 Å
α	90°
β	111.13 ± 0.04°
γ	90°
Cell volume	1569 ± 2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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