Crystallography Open Database

Information card for entry 7158275

Preview

Coordinates	7158275.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Peyonine
Chemical name	1-(3,4,5-trimethoxyphenethyl)-1H-pyrrole-2-carboxylic acid
Formula	C16 H19 N O5
Calculated formula	C16 H19 N O5
SMILES	COc1cc(cc(OC)c1OC)CCn1c(ccc1)C(=O)O
Title of publication	Copper-catalyzed domino synthesis of ynamines.
Authors of publication	Rao, Maddali L. N.; Islam, Sk Shamim; Dasgupta, Priyabrata
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	36
Pages of publication	7855 - 7860
a	7.2273 ± 0.0005 Å
b	10.1947 ± 0.0006 Å
c	10.5388 ± 0.0007 Å
α	90.94 ± 0.002°
β	96.739 ± 0.002°
γ	101.524 ± 0.002°
Cell volume	754.96 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0698
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7158275.cif
269781	2021-10-06	cif/ Updating files of 7158275 Original log message: Adding full bibliography for 7158275.cif.	7158275.cif
268340	2021-09-01	cif/ Adding structures of 7158275 via cif-deposit CGI script.	7158275.cif