Crystallography Open Database

Information card for entry 1503246

Preview

Coordinates	1503246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Br O2
Calculated formula	C19 H19 Br O2
SMILES	Brc1ccc([C@@H]2[C@@]3(OC4=C(C(=O)CC(C4)(C)C)C=C3)C2)cc1.Brc1ccc([C@H]2[C@]3(OC4=C(C(=O)CC(C4)(C)C)C=C3)C2)cc1
Title of publication	Thermally induced electrocyclic reaction of methylenecyclopropane methylene diketone derivatives: a facile method for the synthesis of spiro[2.5]octa-3,5-dienes.
Authors of publication	Tang, Xiang-Ying; Wei, Yin; Shi, Min
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	22
Pages of publication	5120 - 5123
a	25.683 ± 0.003 Å
b	12.1372 ± 0.0013 Å
c	11.0178 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3434.5 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.122
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.1556
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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.	1503246.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503246.cif
37126	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503246 via cif-deposit CGI script.	1503246.cif