Crystallography Open Database

Information card for entry 1560280

Preview

Coordinates	1560280.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H16 O7
Calculated formula	C11 H16 O7
SMILES	O1C(=O)[C@@H](O[C@]1(C(=O)O[C@H](C(=O)OCC)C)C)C
Title of publication	(S)-1-(Ethoxycarbonyl)ethyl(2R,5S)-2,5-dimethyl-1,3-dioxolan-4-one-2-carboxylate
Authors of publication	Aitken, R.; Haslett, Oliver; Slawin, Alexandra
Journal of publication	Molbank
Year of publication	2021
Journal volume	2021
Journal issue	1
Pages of publication	M1178
a	4.8832 ± 0.0007 Å
b	7.5868 ± 0.0012 Å
c	35.478 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1314.4 ± 0.4 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.0385
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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