Crystallography Open Database

Information card for entry 1502231

Preview

Coordinates	1502231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H24 Fe O7 Si
Calculated formula	C17 H24 Fe O7 Si
SMILES	[Fe]123([CH]4[C@H]([C@@](O)([CH]3=[CH]2[CH]1=4)C(=O)OC)O[Si](C)(C)C(C)(C)C)(C#[O])(C#[O])C#[O]
Title of publication	Total synthesis of (+)-grandifloracin by iron complexation of a microbial arene oxidation product.
Authors of publication	Palframan, Matthew J.; Kociok-Köhn, Gabriele; Lewis, Simon E.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	12
Pages of publication	3150 - 3153
a	10.7041 ± 0.0002 Å
b	6.703 ± 0.0002 Å
c	13.9287 ± 0.0003 Å
α	90°
β	92.639 ± 0.002°
γ	90°
Cell volume	998.32 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0345
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0576
Weighted residual factors for all reflections included in the refinement	0.0603
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	1502231.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502231.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502231.cif
35539	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502231 via cif-deposit CGI script.	1502231.cif