Crystallography Open Database

Information card for entry 1506205

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Structure parameters

Formula	C28 H23 Br O5
Calculated formula	C28 H23 Br O5
SMILES	Brc1ccc(C(=O)O[C@H]2[C@@H](Oc3ccc(OC)cc3)[C@H](OC2)/C=C/C#Cc2ccccc2)cc1
Title of publication	Exploring skeletal diversity via ring contraction of glycal-derived scaffolds.
Authors of publication	Yeager, Adam R.; Min, Geanna K.; Porco, Jr, John A; Schaus, Scott E.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	22
Pages of publication	5065 - 5068
a	6.0107 ± 0.0003 Å
b	15.0074 ± 0.0007 Å
c	25.3448 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2286.23 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0685
Weighted residual factors for all reflections included in the refinement	0.0727
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506205.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.	1506205.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506205.cif
48088	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506205 via cif-deposit CGI script.	1506205.cif