Crystallography Open Database

Information card for entry 4034750

Preview

Coordinates	4034750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H26 N2 O3 S
Calculated formula	C30 H26 N2 O3 S
SMILES	S(=O)(=O)(N(C1=C(C2(C(=O)C(=CC=C2)C)C(=N1)c1ccccc1)c1ccccc1)C)c1ccc(cc1)C
Title of publication	Selective [5 + 1] and [5 + 2] Cycloaddition of Ynamides or Propargyl Esters with Benzo[ d]isoxazoles via Gold Catalysis.
Authors of publication	Xu, Wei; Zhao, Jidong; Li, Xiangdong; Liu, Yuanhong
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	24
Pages of publication	15470 - 15485
a	8.2947 ± 0.0002 Å
b	22.2998 ± 0.0006 Å
c	13.9173 ± 0.0004 Å
α	90°
β	100.276 ± 0.001°
γ	90°
Cell volume	2532.99 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0536
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
226273 (current)	2019-11-11	cif/ Adding structures of 4034750 via cif-deposit CGI script.	4034750.cif