Crystallography Open Database

Information card for entry 1572223

Preview

Coordinates	1572223.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H25 N O2 S
Calculated formula	C30 H25 N O2 S
SMILES	S(=O)(=O)(c1c(c2ccc(cc2)C)cn(c1c1ccccc1)c1ccccc1)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	9.7333 ± 0.0001 Å
b	15.2824 ± 0.0002 Å
c	16.1184 ± 0.0002 Å
α	90°
β	91.158 ± 0.001°
γ	90°
Cell volume	2397.09 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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.	1572223.cif
293620	2024-08-02	cif/ Adding structures of 1572223, 1572224 via cif-deposit CGI script.	1572223.cif