Crystallography Open Database

Information card for entry 4036493

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Coordinates	4036493.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	12
Chemical name	(Z)-3-(Diphenylboryloxy)-1,3-diphenylprop-2-en-1-one
Formula	C54 H42 B2 O4
Calculated formula	C27 H21 B O2
SMILES	[B]1(c2ccccc2)(c2ccccc2)[O]=C(C=C(c2ccccc2)O1)c1ccccc1
Title of publication	Effect of Bronsted Acids and Bases, and Lewis Acid (Sn(2+)) on the Regiochemistry of the Reaction of Amines with Trifluoromethyl-β-diketones: Reaction of 3-Aminopyrrole to Selectively Produce Regioisomeric 1H-Pyrrolo[3,2-b]pyridines.
Authors of publication	De Rosa, Michael; Arnold, David; Hartline, Douglas; Truong, Linda; Verner, Roman; Wang, Tianwei; Westin, Christian
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	24
Pages of publication	12288 - 12299
a	8.109 ± 0.003 Å
b	12.25 ± 0.005 Å
c	21.727 ± 0.009 Å
α	76.874 ± 0.007°
β	81.153 ± 0.009°
γ	80.376 ± 0.008°
Cell volume	2057.2 ± 1.4 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2133
Residual factor for significantly intense reflections	0.1655
Weighted residual factors for significantly intense reflections	0.4455
Weighted residual factors for all reflections included in the refinement	0.4658
Goodness-of-fit parameter for all reflections included in the refinement	1.433
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
234768 (current)	2019-11-23	cif/ Adding structures of 4036493 via cif-deposit CGI script.	4036493.cif