Crystallography Open Database

Information card for entry 2242226

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Structure parameters

Chemical name	(-)-(<i>S</i>)-4-[(2<i>S</i>,3<i>S</i>,4<i>S</i>,<i>Z</i>)-3-hydroxy-4-methylhept-5-en-2-yl]-1,3-dioxolan-2-one
Formula	C11 H18 O4
Calculated formula	C11 H18 O4
SMILES	O=C1OC[C@@H](O1)[C@H]([C@@H](O)[C@H](/C=C\C)C)C
Title of publication	Crystal structure of ({-})-(<i>S</i>)-4-[(2<i>S</i>,3<i>S</i>,4<i>S</i>,<i>Z</i>)-3-hydroxy-4-methylhept-5-en-2-yl]-1,3-dioxolan-2-one
Authors of publication	Morales-Rivera, Keyla F.; Piñero Cruz, Dalice M.; Prieto, Jose A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	7
Pages of publication	1070 - 1072
a	5.0968 ± 0.0001 Å
b	8.8153 ± 0.0001 Å
c	25.6052 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1150.44 ± 0.03 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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	0.033
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.256
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2242226.cif 2242226.hkl
199191	2017-07-25	cif/ hkl/ Adding structures of 2242226 via cif-deposit CGI script.	2242226.cif 2242226.hkl