Crystallography Open Database

Information card for entry 7110252

Preview

Coordinates	7110252.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 Br O4
Calculated formula	C15 H20 Br O4
SMILES	BrC1=CC(=CC21CCC1(OCCO1)CC2)C(=O)OCC
Title of publication	Palladium-catalyzed intermolecular [3 + 2] carbocyclization of alkynols and propiolates: an efficient entry to halo-cyclopentadienes
Authors of publication	Yang Gao; Wanqing Wu; Huawen Huang; Yubing Huang; Huanfeng Jiang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	846
a	5.7661 ± 0.0001 Å
b	11.1691 ± 0.0002 Å
c	22.752 ± 0.0005 Å
α	90°
β	91.966 ± 0.002°
γ	90°
Cell volume	1464.42 ± 0.05 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
180216 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/02.	7110252.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7110252.cif
93833	2014-01-15	cif/ Adding structures of 7110251, 7110252 via cif-deposit CGI script.	7110252.cif