Crystallography Open Database

Information card for entry 1551495

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Structure parameters

Formula	C15 H12 Br N
Calculated formula	C15 H12 Br N
SMILES	Brc1ccc(c2c3c(n(C)c2)cccc3)cc1
Title of publication	Catalytic Au(I)/Au(III) Arylation with the Hemilabile MeDalphos Ligand: Unusual Selectivity for Electron-Rich Iodoarenes and Efficient Application to Indoles
Authors of publication	Rodriguez, Jessica; Zeineddine, Abdallah; Sosa Carrizo, E. Daiann; Miqueu, Karinne; Saffon, Nathalie; Amgoune, Abderrahmane; Bourissou, Didier
Journal of publication	Chemical Science
Year of publication	2019
a	7.0113 ± 0.0007 Å
b	10.6464 ± 0.0012 Å
c	16.842 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1257.2 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
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	0.0565
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0617
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551495.cif
216086	2019-06-19	cif/ Adding structures of 1551494, 1551495 via cif-deposit CGI script.	1551495.cif