Crystallography Open Database

Information card for entry 7112736

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Structure parameters

Formula	C10 H14 O3
Calculated formula	C10 H14 O3
SMILES	O1C(=O)CCCC[C@]1(C)[C@@H](O)C#C.O1C(=O)CCCC[C@@]1(C)[C@H](O)C#C
Title of publication	Design, synthesis and initial biological evaluation of a novel pladienolide analog scaffold.
Authors of publication	Gundluru, Mahesh Kumar; Pourpak, Alan; Cui, Xiaoli; Morris, Stephan W.; Webb, Thomas R.
Journal of publication	MedChemComm
Year of publication	2011
Journal volume	2
Journal issue	9
Pages of publication	904 - 908
a	9.4612 ± 0.0005 Å
b	13.0067 ± 0.0006 Å
c	14.8753 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1830.54 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0284
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0687
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112736.cif
180241	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 7/11/27.	7112736.cif
111976	2014-04-28	cif/ Adding structures of 7112736 via cif-deposit CGI script.	7112736.cif