Crystallography Open Database

Information card for entry 1504684

Preview

Coordinates	1504684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 Br2 O
Calculated formula	C18 H14 Br2 O
SMILES	Brc1ccc(C(=O)C2CCC=C2c2ccc(Br)cc2)cc1
Title of publication	Aluminum chloride-mediated acylation of methylenecyclobutanes. A facile synthetic protocol for the construction of substituted cyclopentenes.
Authors of publication	Jiang, Min; Shi, Min
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	11
Pages of publication	2239 - 2242
a	11.323 ± 0.002 Å
b	31.15 ± 0.006 Å
c	13.86 ± 0.003 Å
α	90°
β	96.603 ± 0.003°
γ	90°
Cell volume	4856.2 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.2725
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0613
Weighted residual factors for all reflections included in the refinement	0.0893
Goodness-of-fit parameter for all reflections included in the refinement	0.855
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504684.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504684.cif
42285	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504684 via cif-deposit CGI script.	1504684.cif