Crystallography Open Database

Information card for entry 4028707

Preview

Coordinates	4028707.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H21 Br O7
Calculated formula	C14 H21 Br O7
SMILES	BrCC(=O)O[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1[C@@H]1OC(OC1)(C)C)(C)C
Title of publication	Total Synthesis of Herbicidin C and Aureonuclemycin: Impasses and New Avenues
Authors of publication	Dominik Hager; Christian Paulitz; Jörg Tiebes; Peter Mayer; Dirk Trauner
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10784 - 10801
a	13.1405 ± 0.0005 Å
b	9.1003 ± 0.0003 Å
c	14.1366 ± 0.0004 Å
α	90°
β	97.09 ± 0.003°
γ	90°
Cell volume	1677.56 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0617
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0757
Weighted residual factors for all reflections included in the refinement	0.0788
Goodness-of-fit parameter for all reflections included in the refinement	0.869
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
178466 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/87.	4028707.cif
94947	2014-01-28	cif/ Adding structures of 4028707 via cif-deposit CGI script.	4028707.cif