Crystallography Open Database

Information card for entry 1504530

Preview

Structure parameters

Formula	C22 H11 Br Cl4 N2 O4
Calculated formula	C22 H11 Br Cl4 N2 O4
SMILES	Brc1c(n(c(Cl)c1Cl)c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1O)C(=O)c1c(O)cccc1
Title of publication	The marinopyrroles, antibiotics of an unprecedented structure class from a marine Streptomyces sp.
Authors of publication	Hughes, Chambers C.; Prieto-Davo, Alejandra; Jensen, Paul R.; Fenical, William
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	4
Pages of publication	629 - 631
a	8.6266 ± 0.0011 Å
b	14.8226 ± 0.0019 Å
c	17.985 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2299.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0567
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1
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
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.	1504530.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.	1504530.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504530.cif
42145	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504530 via cif-deposit CGI script.	1504530.cif