Crystallography Open Database

Information card for entry 1548945

Preview

Coordinates	1548945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N2 O3 S
Calculated formula	C18 H22 N2 O3 S
SMILES	S(=O)(=O)(N(C)c1nc(c(c(c1)C)CC(=O)C)C)c1ccc(cc1)C
Title of publication	Gold-catalyzed [4+3]- and [4+2]-annulations of 3-en-1-ynamides with isoxazoles <i>via</i> novel 6π-electrocyclizations of 3-azahepta trienyl cations.
Authors of publication	Giri, Sovan Sundar; Liu, Rai-Shung
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	11
Pages of publication	2991 - 2995
a	12.3308 ± 0.0012 Å
b	16.1714 ± 0.0013 Å
c	8.8646 ± 0.0008 Å
α	90°
β	94.241 ± 0.004°
γ	90°
Cell volume	1762.8 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1059
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.163
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228857 (current)	2019-11-17	cif/ Updating files of 1548943, 1548944, 1548945, 1548946, 1548947, 1548948 Original log message: Adding full bibliography for 1548943--1548948.cif.	1548945.cif
206507	2018-02-20	cif/ Adding structures of 1548943, 1548944, 1548945, 1548946, 1548947, 1548948 via cif-deposit CGI script.	1548945.cif