Crystallography Open Database

Information card for entry 7108952

Preview

Coordinates	7108952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 I N2 O4
Calculated formula	C23 H21 I N2 O4
SMILES	Ic1ccc2[nH]cc(c2c1)C(C)/C=C(\OC(=O)Cc1ccccc1)N1C(=O)OCC1
Title of publication	Gold-catalysed cascade rearrangements of ynamide propargyl esters
Authors of publication	Stephen J. Heffernan; James M. Beddoes; Mary F. Mahon; Alan J. Hennessy; David R. Carbery
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	2314
a	9.474 ± 0.0001 Å
b	21.069 ± 0.0002 Å
c	22.635 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4518.12 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0895
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.2015
Weighted residual factors for all reflections included in the refinement	0.2137
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7108952.html