Crystallography Open Database

Information card for entry 1513357

Preview

Coordinates	1513357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 Cl N2 O5
Calculated formula	C17 H17 Cl N2 O5
SMILES	Clc1[nH]c(/C=C(c2occ(n2)[C@H]2OC(=O)C=C(OC)[C@H]2C)\CO)cc1
Title of publication	Pyrronazols, Metabolites from the Myxobacteria Nannocystis pusilla and N. exedens, Are Unusual Chlorinated Pyrone-Oxazole-Pyrroles.
Authors of publication	Jansen, Rolf; Sood, Sakshi; Huch, Volker; Kunze, Brigitte; Stadler, Marc; Müller, Rolf
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	2
Pages of publication	320 - 326
a	7.6925 ± 0.0007 Å
b	10.9091 ± 0.0008 Å
c	10.288 ± 0.0008 Å
α	90°
β	90.238 ± 0.005°
γ	90°
Cell volume	863.34 ± 0.12 Å³
Cell temperature	132 ± 2 K
Ambient diffraction temperature	132 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0875
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	1513357.cif
104232	2014-03-10	cif/ Adding structures of 1513357 via cif-deposit CGI script.	1513357.cif