Crystallography Open Database

Information card for entry 1507512

Preview

Coordinates	1507512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H25 Br2 O6
Calculated formula	C24 H25 Br2 O6
SMILES	C1(=C([C@]2([C@H]3[C@@](C1=O)(O3)CC=C(C)C)O[C@H](C[C@@H](O2)C)C)COC(=O)c1ccc(Br)cc1)Br
Title of publication	Exploring Chemical Diversity of Epoxyquinoid Natural Products: Synthesis and Biological Activity of (−)-Jesterone and Related Molecules
Authors of publication	Hu, Yongbo; Li, Chaomin; Kulkarni, Bheemashankar A.; Strobel, Gary; Lobkovsky, Emil; Torczynski, Richard M.; Porco, John A.
Journal of publication	Organic Letters
Year of publication	2001
Journal volume	3
Journal issue	11
Pages of publication	1649
a	9.8354 ± 0.001 Å
b	9.7459 ± 0.0009 Å
c	12.7953 ± 0.0013 Å
α	90°
β	92.642 ± 0.002°
γ	90°
Cell volume	1225.2 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	0.867
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
194547 (current)	2017-03-27	cif/1 Fixing some wrong Z values and formulae	1507512.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.	1507512.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507512.cif
54219	2012-04-24	cif/ Adding structures of 1507512 via cif-deposit CGI script.	1507512.cif