Crystallography Open Database

Information card for entry 1503113

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Structure parameters

Formula	C22 H28 Br2 O2
Calculated formula	C22 H28 Br2 O2
SMILES	Brc1cc(C(=O)O[C@H]2CC[C@@]3(C(=C)[C@H](CC[C@H]3C2(C)C)C)C)cc(Br)c1.Brc1cc(C(=O)O[C@@H]2CC[C@]3(C(=C)[C@@H](CC[C@@H]3C2(C)C)C)C)cc(Br)c1
Title of publication	Synthetic access to bent polycycles by cation-pi cyclization.
Authors of publication	Shenvi, Ryan A.; Corey, E. J.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	15
Pages of publication	3548 - 3551
a	9.211 ± 0.002 Å
b	10.794 ± 0.002 Å
c	11.994 ± 0.004 Å
α	106.031 ± 0.005°
β	96.445 ± 0.005°
γ	112.428 ± 0.003°
Cell volume	1027.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503113.cif
176729	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.	1503113.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503113.cif
37021	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503113 via cif-deposit CGI script.	1503113.cif