Crystallography Open Database

Information card for entry 4514014

Preview

Coordinates	4514014.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 Au Cl5 N O2
Calculated formula	C16 H13 Au Cl5 N O2
SMILES	[Au]1(C2=C(c3cccc[n]13)OC(c1c2cccc1)OC)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Gold-Catalyzed Access to 1H-Isochromenes: Reaction Development and Mechanistic Insight
Authors of publication	Tomás-Mendivil, Eder; Heinrich, Clément F.; Ortuno, Jean-Claude; Starck, Jérôme; Michelet, Véronique
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	1
Pages of publication	380
a	8.2785 ± 0.0005 Å
b	8.9703 ± 0.0005 Å
c	14.5673 ± 0.0008 Å
α	76.336 ± 0.002°
β	87.282 ± 0.002°
γ	65.557 ± 0.002°
Cell volume	955.4 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0305
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191229 (current)	2017-02-03	cif/ Adding structures of 4514014 via cif-deposit CGI script.	4514014.cif