Crystallography Open Database

Information card for entry 1504565

Preview

Coordinates	1504565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 Br O3
Calculated formula	C21 H25 Br O3
SMILES	Brc1ccc(C(=O)O[C@@H]2CCCC[C@H]3CC(=O)[C@@H](CCC=C23)C)cc1.Brc1ccc(C(=O)O[C@H]2CCCC[C@@H]3CC(=O)[C@H](CCC=C23)C)cc1
Title of publication	Stereoselective construction of an unprecedented 7-8 fused ring system in micrandilactone a by [3,3]-sigmatropic rearrangement.
Authors of publication	Zhang, Yan-Dong; Ren, Wei-Wu; Lan, Yu; Xiao, Qing; Wang, Kai; Xu, Jie; Chen, Jia-Hua; Yang, Zhen
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	4
Pages of publication	665 - 668
a	7.2324 ± 0.0001 Å
b	15.679 ± 0.0002 Å
c	16.8439 ± 0.0002 Å
α	90°
β	90.876 ± 0.001°
γ	90°
Cell volume	1909.82 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	1504565.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504565.cif
42178	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504565 via cif-deposit CGI script.	1504565.cif