Crystallography Open Database

Information card for entry 7113434

Preview

Coordinates	7113434.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H28 O3
Calculated formula	C19 H28 O3
SMILES	O1C(=O)C[C@H](O)C[C@H]1/C=C/[C@H]1[C@H](C=C[C@H]2C[C@@H](CC[C@H]12)C)C
Title of publication	Monacolin N, a compound resulting from derailment of type I iterative polyketide synthase function en route to lovastatin
Authors of publication	Sorensen, John L.; Vederas, John C.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	13
Pages of publication	1492 - 1493
a	5.5364 ± 0.0008 Å
b	9.9736 ± 0.0014 Å
c	31.173 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1721.3 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
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	0.0628
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7103732
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210738 (current)	2018-09-10	cif/7/ Updating bibliography in entries 7103732, 7113434. Marking entry 7113434 as a duplicate of entries 7103732.	7113434.cif
180248	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/34.	7113434.cif
115059	2014-06-02	cif/ Adding structures of 7113434 via cif-deposit CGI script.	7113434.cif