Crystallography Open Database

Information card for entry 4027899

Preview

Coordinates	4027899.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 N O4
Calculated formula	C15 H15 N O4
SMILES	[nH]1c(c(c(c1c1ccccc1)C)C(=O)OC)C(=O)OC
Title of publication	Development of a Gold-Multifaceted Catalysis Approach to the Synthesis of Highly Substituted Pyrroles: Mechanistic Insights via Huisgen Cycloaddition Studies
Authors of publication	Simbarashe Ngwerume; William Lewis; Jason E. Camp
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	920 - 934
a	9.7904 ± 0.0004 Å
b	11.8369 ± 0.0004 Å
c	12.317 ± 0.0004 Å
α	84.429 ± 0.003°
β	67.878 ± 0.003°
γ	84.125 ± 0.003°
Cell volume	1312.71 ± 0.09 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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/4027899.html