Crystallography Open Database

Information card for entry 7152437

Preview

Coordinates	7152437.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 Br2 O4
Calculated formula	C12 H10 Br2 O4
SMILES	Brc1c2O[C@@H]3CC[C@H](O)[C@@H]3C(=O)c2c(O)c(Br)c1
Title of publication	Antituberculosis agent diaportheone B: synthesis, absolute configuration assignment, and anti-TB activity of its analogues.
Authors of publication	Siva Swaroop, Pandrangi; Raut, Gajanan N.; Gonnade, Rajesh G.; Verma, Priyanka; Gokhale, Rajesh S.; Srinivasa Reddy, D.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	28
Pages of publication	5385 - 5394
a	13.574 ± 0.006 Å
b	17.699 ± 0.008 Å
c	21.533 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	5173 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0702
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.0589
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
180310 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/24.	7152437.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152437.cif
62970	2012-07-09	cif/ Adding structures of 7152435, 7152436, 7152437 via cif-deposit CGI script.	7152437.cif