Crystallography Open Database

Information card for entry 1546462

Preview

Coordinates	1546462.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H33 N3 O3 S
Calculated formula	C37 H33 N3 O3 S
SMILES	S(=O)(=O)(N(/C(N1OC(N=C1c1ccccc1)c1ccccc1)=C\CCc1ccccc1)c1ccccc1)c1ccc(cc1)C
Title of publication	Gold-Catalyzed Formal [3 + 2] Cycloaddition of Ynamides with 4,5-Dihydro-1,2,4-oxadiazoles: Synthesis of Functionalized 4-Aminoimidazoles.
Authors of publication	Xu, Wei; Wang, Gaonan; Sun, Ning; Liu, Yuanhong
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	12
Pages of publication	3307 - 3310
a	11.366 ± 0.003 Å
b	12.273 ± 0.003 Å
c	13.051 ± 0.003 Å
α	107.953 ± 0.005°
β	93.513 ± 0.005°
γ	111.951 ± 0.005°
Cell volume	1573.9 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1111
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.1861
Weighted residual factors for all reflections included in the refinement	0.2097
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
198402 (current)	2017-07-05	cif/ Adding structures of 1546462 via cif-deposit CGI script.	1546462.cif