Crystallography Open Database

Information card for entry 4026008

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Structure parameters

Formula	C9 H16 O3
Calculated formula	C9 H16 O3
SMILES	O1[C@H]([C@H]([C@@H](O)[C@H](C1=O)C)C)CC
Title of publication	Total Asymmetric Syntheses of β-Hydroxy-δ-lactones via Umpolung with Sulfur Dioxide
Authors of publication	Claudia J. Exner; Sylvain Laclef; Florent Poli; Maris Turks; Pierre Vogel
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	840 - 845
a	4.73 ± 0.002 Å
b	11.618 ± 0.004 Å
c	8.805 ± 0.004 Å
α	90°
β	101.32 ± 0.04°
γ	90°
Cell volume	474.4 ± 0.3 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0796
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026008.cif
178439	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/60.	4026008.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026008.cif
37417	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026008 via cif-deposit CGI script.	4026008.cif