Crystallography Open Database

Information card for entry 1502088

1502087 << 1502088 >> 1502089

Preview

Coordinates	1502088.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-phenylpropan-1-one
Formula	C14 H18 O4
Calculated formula	C14 H18 O4
SMILES	O1C(OC[C@@H]1[C@@H](O)CC(=O)c1ccccc1)(C)C
Title of publication	Stereoselective direct amine-catalyzed decarboxylative aldol addition.
Authors of publication	Rohr, Kerstin; Mahrwald, Rainer
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	7
Pages of publication	1878 - 1880
a	5.8014 ± 0.0003 Å
b	8.9652 ± 0.0004 Å
c	26.0067 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1352.63 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0493
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
176729 (current)	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.	1502088.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502088.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502088.cif
35414	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502088 via cif-deposit CGI script.	1502088.cif