Crystallography Open Database

Information card for entry 7158429

Preview

Coordinates	7158429.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H18 Br2 O
Calculated formula	C33 H18 Br2 O
SMILES	Brc1ccc(C#CC(=O)c2c(c3ccc4c(cccc4)c3C#Cc3ccc(Br)cc3)cccc2)cc1
Title of publication	Ag(I)-Promoted homo-dimerization of 2-(alk-2-yn-1-onyl)-1-alkynylbenzenes <i>via</i> a [4 + 2] cycloaddition of benzopyrylium ions: access to structurally unique naphthalenes.
Authors of publication	Baire, Beeraiah; Santhi, Jampani
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	20
Journal issue	1
Pages of publication	247 - 251
a	13.5539 ± 0.0007 Å
b	17.8625 ± 0.0008 Å
c	12.4649 ± 0.0009 Å
α	90°
β	122.657 ± 0.002°
γ	90°
Cell volume	2540.8 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
272750 (current)	2022-02-04	cif/ Updating files of 7158428, 7158429, 7158430 Original log message: Adding full bibliography for 7158428--7158430.cif.	7158429.cif
270997	2021-12-03	cif/ Adding structures of 7158428, 7158429, 7158430 via cif-deposit CGI script.	7158429.cif