Crystallography Open Database

Information card for entry 7130296

Preview

Coordinates	7130296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 Au Br N3
Calculated formula	C27 H31 Au Br N3
SMILES	[Au](Br)=C1N(C=C2N1C(c1cc(N(C)C)ccc1)=CC=C2)c1c(C(C)C)cccc1C(C)C
Title of publication	Convenient synthesis of tricyclic N(1)-C(2)-fused oxazino-indolones via [Au(I)] catalyzed hydrocarboxylation of allenes
Authors of publication	Pedrazzani, Riccardo; Pinosa, Emanuele; Bertuzzi, Giulio; MONARI, MAGDA; Lauzon, Samuel; Ollevier, Thierry; Bandini, Marco
Journal of publication	Chemical Communications
Year of publication	2022
a	10.8669 ± 0.0007 Å
b	11.9595 ± 0.0008 Å
c	19.9146 ± 0.0012 Å
α	90°
β	100.258 ± 0.002°
γ	90°
Cell volume	2546.8 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0553
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
276368 (current)	2022-06-29	cif/ Adding structures of 7130293, 7130294, 7130295, 7130296, 7130297, 7130298, 7130299, 7130300 via cif-deposit CGI script.	7130296.cif