Crystallography Open Database

Information card for entry 7159905

Preview

Coordinates	7159905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H15 Cl O2
Calculated formula	C25 H15 Cl O2
SMILES	Clc1cc2c(C3(c4c(cccc4)C(=O)C=C3)C(=CC2=O)c2ccccc2)cc1
Title of publication	BBr<sub>3</sub>-mediated dearomative spirocyclization of biaryl ynones: facile access to spiro[5.5]dienones.
Authors of publication	Jaiswal, Gaurav; Pan, Subhas Chandra
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	18
Pages of publication	3602 - 3605
a	16.591 ± 0.01 Å
b	7.19 ± 0.004 Å
c	15.695 ± 0.009 Å
α	90°
β	93.373 ± 0.017°
γ	90°
Cell volume	1869 ± 1.9 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
293271 (current)	2024-07-05	cif/ Updating files of 7159905 Original log message: Adding full bibliography for 7159905.cif.	7159905.cif
291245	2024-04-17	cif/ Adding structures of 7159905 via cif-deposit CGI script.	7159905.cif