Crystallography Open Database

Information card for entry 4030320

Preview

Structure parameters

Formula	C24 H16 Br4 O8
Calculated formula	C24 H16 Br4 O8
SMILES	Brc1cc(C(=O)C2=C(/C(=C/c3ccc(O)cc3)OC2=O)c2cc(Br)c(O)c(Br)c2)cc(Br)c1O.O.O
Title of publication	Step-Economical Synthesis of the Marine Ascidian Antibiotics Cadiolide A, B, and D.
Authors of publication	Boukouvalas, John; Thibault, Charles
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	1
Pages of publication	681
a	8.574 ± 0.003 Å
b	13.462 ± 0.004 Å
c	21.063 ± 0.006 Å
α	90°
β	99.394 ± 0.003°
γ	90°
Cell volume	2398.6 ± 1.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0862
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030320.cif
178482	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03.	4030320.cif
130708	2015-02-04	cif/ Updating files of 4030320 Original log message: Adding full bibliography for 4030320.cif.	4030320.cif
128658	2014-12-13	cif/ Adding structures of 4030320 via cif-deposit CGI script.	4030320.cif