Crystallography Open Database

Information card for entry 4518870

Preview

Coordinates	4518870.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 N O4
Calculated formula	C22 H17 N O4
SMILES	O1c2ccccc2C(=C(c2ccc(N(=O)=O)cc2)C1)c1ccc(OC)cc1
Title of publication	Gold-Catalyzed Ascorbic Acid-Induced Arylative Carbocyclization of Alkynes with Aryldiazonium Tetrafluoroborates
Authors of publication	Medina-Mercado, Ignacio; Colin-Molina, Abraham; Barquera-Lozada, José Enrique; Rodríguez-Molina, Braulio; Porcel, Susana
Journal of publication	ACS Catalysis
Year of publication	2021
Pages of publication	8968 - 8977
a	5.9302 ± 0.0003 Å
b	21.3945 ± 0.001 Å
c	13.9168 ± 0.0006 Å
α	90°
β	95.871 ± 0.001°
γ	90°
Cell volume	1756.41 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1011
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1208
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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