Crystallography Open Database

Information card for entry 1504289

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Structure parameters

Formula	C18 H16 O3
Calculated formula	C18 H16 O3
SMILES	O1C(=O)C(=C([C@@H]1[C@@H](c1ccccc1)C)c1ccccc1)O.O1C(=O)C(=C([C@H]1[C@H](c1ccccc1)C)c1ccccc1)O
Title of publication	Boron-catalyzed direct aldol reactions of pyruvic acids.
Authors of publication	Lee, Doris; Newman, Stephen G.; Taylor, Mark S.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	23
Pages of publication	5486 - 5489
a	8.7638 ± 0.0003 Å
b	8.8421 ± 0.0004 Å
c	10.0304 ± 0.0006 Å
α	74.58 ± 0.002°
β	86.829 ± 0.003°
γ	67.601 ± 0.003°
Cell volume	691.83 ± 0.06 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1375
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504289.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.	1504289.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504289.cif
39574	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504289 via cif-deposit CGI script.	1504289.cif