Crystallography Open Database

Information card for entry 1505253

Preview

Coordinates	1505253.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4,5exo-dibromo-endo-tricyclo[6.2.1.0^2,7^]undeca-3,9-diene
Formula	C11 H12 Br2
Calculated formula	C11 H12 Br2
SMILES	BrC1=C[C@@H]2[C@@H]3C=C[C@H]([C@@H]2C[C@H]1Br)C3.BrC1=C[C@H]2[C@H]3C=C[C@@H]([C@H]2C[C@@H]1Br)C3
Title of publication	Cope rearrangement versus a novel tandem retro-Diels-Alder-Diels-Alder reaction with role reversal.
Authors of publication	Su, Kuan-Jen; Mieusset, Jean-Luc; Arion, Vladimir B.; Brecker, Lothar; Brinker, Udo H.
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	1
Pages of publication	113 - 115
a	13.0891 ± 0.0012 Å
b	10.9312 ± 0.0009 Å
c	14.527 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2078.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.0669
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1505253.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505253.cif
45459	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505253 via cif-deposit CGI script.	1505253.cif