Crystallography Open Database

Information card for entry 4131285

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Structure parameters

Formula	C34 H30 O
Calculated formula	C34 H30 O
SMILES	O(C1=C[C@]2(c3ccc(cc3)C)[C@H](c3c1cccc3)[C@H]2C1[C@@H]([C@@H]1c1ccccc1)c1ccccc1)C.O(C1=C[C@@]2(c3ccc(cc3)C)[C@@H](c3c1cccc3)[C@@H]2C1[C@H]([C@H]1c1ccccc1)c1ccccc1)C
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	24.623 ± 0.002 Å
b	15.4246 ± 0.0014 Å
c	15.0059 ± 0.0014 Å
α	90°
β	119.147 ± 0.003°
γ	90°
Cell volume	4977.6 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0728
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1285
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	4131285.cif
241517	2019-11-25	cif/ Adding structures of 4131285 via cif-deposit CGI script.	4131285.cif