Crystallography Open Database

Information card for entry 4131288

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Structure parameters

Formula	C33 H28 O
Calculated formula	C33 H28 O
SMILES	C1(=C[C@]2([C@@H](c3c1cccc3)[C@@H]2C1[C@@H]([C@@H]1c1ccccc1)c1ccccc1)c1ccccc1)OC.C1(=C[C@@]2([C@H](c3c1cccc3)[C@H]2C1[C@H]([C@H]1c1ccccc1)c1ccccc1)c1ccccc1)OC
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	15.0649 ± 0.0008 Å
b	9.9259 ± 0.0006 Å
c	16.1346 ± 0.0008 Å
α	90°
β	94.4899 ± 0.0018°
γ	90°
Cell volume	2405.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4131288.cif
241520	2019-11-25	cif/ Adding structures of 4131288 via cif-deposit CGI script.	4131288.cif