Crystallography Open Database

Information card for entry 1504730

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Structure parameters

Chemical name	acetic acid (E)-(3R,6R,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo- oxacyclododec-4-en-6-yl ester (4)
Formula	C15 H24 O6
Calculated formula	C15 H24 O6
SMILES	[C@]1(CC[C@@H](CC(=O)OC[C@@H](C=C[C@H]1OC(=O)C)C)O)(O)C
Title of publication	Synthesis of the macrocyclic core of (-)-pladienolide B.
Authors of publication	Skaanderup, Philip R.; Jensen, Thomas
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	13
Pages of publication	2821 - 2824
a	5.563 ± 0.002 Å
b	9.19 ± 0.002 Å
c	30.584 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1563.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0278
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.0679
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504730.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.	1504730.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504730.cif
42322	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504730 via cif-deposit CGI script.	1504730.cif