Crystallography Open Database

Information card for entry 1572224

Preview

Coordinates	1572224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H40 N2 O4 S
Calculated formula	C49 H40 N2 O4 S
SMILES	S(=O)(=O)(c1c(n(c2ccc(cc2)C)cc1c1ccccc1)c1ccc(c2n(c3ccccc3)cc(c2C(=O)OCC)c2ccccc2)cc1)Cc1ccccc1
Title of publication	Coinage (Au, Ag, Cu) metal-catalyzed (3 + 2) annulation of α-aminoketones and electron-deficient alkynes as a route to 3-EWG-substituted pyrroles
Authors of publication	Chikunova, Elena I.; Kotikova, Polina F.; Dar'in, Dmitry V.; Kukushkin, Vadim Yu.; Dubovtsev, Alexey Yu.
Journal of publication	Catalysis Science & Technology
Year of publication	2024
Journal volume	14
Journal issue	19
Pages of publication	5671 - 5677
a	9.2439 ± 0.0002 Å
b	14.8214 ± 0.0004 Å
c	28.8605 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3954.11 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
295085 (current)	2024-10-06	cif/ Updating files of 1572223, 1572224 Original log message: Adding full bibliography for 1572223--1572224.cif.	1572224.cif
293620	2024-08-02	cif/ Adding structures of 1572223, 1572224 via cif-deposit CGI script.	1572224.cif