Crystallography Open Database

Information card for entry 4028762

Preview

Structure parameters

Formula	C15 H14 Br2 O3
Calculated formula	C15 H14 Br2 O3
SMILES	Br[C@@H]1/C(=C\C(=O)OCC)[C@H](Br)[C@@H]2O[C@H]1c1ccccc21.Br[C@H]1/C(=C\C(=O)OCC)[C@@H](Br)[C@H]2O[C@@H]1c1ccccc21
Title of publication	Palladacycle-Catalyzed Methylenecyclopropanation of Bicyclic Alkenes with Propiolates
Authors of publication	Dong-Liang Mo; Teng Yuan; Chang-Hua Ding; Li-Xin Dai; Xue-Long Hou
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	11470 - 11476
a	11.033 ± 0.002 Å
b	10.0044 ± 0.0018 Å
c	14.451 ± 0.003 Å
α	90°
β	95.223 ± 0.004°
γ	90°
Cell volume	1588.5 ± 0.5 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	0.087
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	0.82
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028762.cif
178466	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/87.	4028762.cif
95096	2014-01-28	cif/ Adding structures of 4028762 via cif-deposit CGI script.	4028762.cif