Crystallography Open Database

Information card for entry 1513394

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Structure parameters

Formula	C8 H12 O4
Calculated formula	C8 H12 O4
SMILES	O1[C@@H](C)C(=O)[C@H]([C@@](O)(C1=O)C)C
Title of publication	Stereoselective titanium-mediated aldol reactions of a chiral lactate-derived ethyl ketone with ketones.
Authors of publication	Alcoberro, Sandra; Gómez-Palomino, Alejandro; Solà, Ricard; Romea, Pedro; Urpí, Fèlix; Font-Bardia, Mercè
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	2
Pages of publication	584 - 587
a	7.4523 ± 0.0008 Å
b	5.5812 ± 0.0005 Å
c	10.725 ± 0.001 Å
α	90°
β	104.486 ± 0.005°
γ	90°
Cell volume	431.9 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0982
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513394.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.	1513394.cif
104482	2014-03-11	cif/ Adding structures of 1513394 via cif-deposit CGI script.	1513394.cif