Crystallography Open Database

Information card for entry 1506136

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Structure parameters

Formula	C19 H17 Br O3
Calculated formula	C19 H17 Br O3
SMILES	Brc1ccc(C(=O)O[C@H](c2c(OC)cccc2CC)C#C)cc1
Title of publication	Asymmetric total synthesis of (-)-panacene and correction of its relative configuration.
Authors of publication	Boukouvalas, John; Pouliot, Martin; Robichaud, Joël; MacNeil, Stephen; Snieckus, Victor
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	16
Pages of publication	3597 - 3599
a	6.365 ± 0.003 Å
b	14.361 ± 0.004 Å
c	19.468 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1779.5 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0867
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	0.759
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1506136.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.	1506136.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506136.cif
48027	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506136 via cif-deposit CGI script.	1506136.cif