Crystallography Open Database

Information card for entry 4131286

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Coordinates	4131286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 N O2
Calculated formula	C23 H19 N O2
Title of publication	Cyclobutene vs 1,3-Diene Formation in the Gold-Catalyzed Reaction of Alkynes with Alkenes: The Complete Mechanistic Picture.
Authors of publication	de Orbe, M. Elena; Amenós, Laura; Kirillova, Mariia S.; Wang, Yahui; López-Carrillo, Verónica; Maseras, Feliu; Echavarren, Antonio M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	30
Pages of publication	10302 - 10311
a	7.424 ± 0.0008 Å
b	32.859 ± 0.004 Å
c	7.7501 ± 0.0009 Å
α	90°
β	103.934 ± 0.004°
γ	90°
Cell volume	1835 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1548
Residual factor for significantly intense reflections	0.1125
Weighted residual factors for significantly intense reflections	0.2623
Weighted residual factors for all reflections included in the refinement	0.2799
Goodness-of-fit parameter for all reflections included in the refinement	1.543
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
241518 (current)	2019-11-25	cif/ Adding structures of 4131286 via cif-deposit CGI script.	4131286.cif