Crystallography Open Database

Information card for entry 7242618

Preview

Coordinates	7242618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 Cl4 N2 O4
Calculated formula	C26 H21 Cl4 N2 O4
SMILES	Clc1c2C(=O)N(CCCCc3[nH]c(c(c3C(=O)OCC)c3ccccc3)C)C(=O)c2c(Cl)c(Cl)c1Cl
Title of publication	Ring-contraction of hantzsch esters and their derivatives to pyrroles via electrochemical extrusion of ethyl acetate out of aromatic rings
Authors of publication	Liu, Xu; Liu, Chang; Cheng, Xu
Journal of publication	Green Chemistry
Year of publication	2021
Journal volume	23
Journal issue	9
Pages of publication	3468 - 3473
a	17.7729 ± 0.0017 Å
b	19.2994 ± 0.0018 Å
c	7.3793 ± 0.0008 Å
α	90°
β	95.972 ± 0.001°
γ	90°
Cell volume	2517.4 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1707
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for significantly intense reflections	0.1561
Weighted residual factors for all reflections included in the refinement	0.175
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
266115 (current)	2021-06-05	cif/ Updating files of 7242618 Original log message: Adding full bibliography for 7242618.cif.	7242618.cif
263993	2021-04-09	cif/ Adding structures of 7242618 via cif-deposit CGI script.	7242618.cif