Crystallography Open Database

Information card for entry 4027029

Preview

Coordinates	4027029.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(S)-hydroxy-4-(R)-methyl-4-phenyl-dihydro-furan-2-one
Formula	C11 H12 O3
Calculated formula	C11 H12 O3
SMILES	[C@]1([C@@H](C(=O)OC1)O)(c1ccccc1)C
Title of publication	Histidine-Catalyzed Asymmetric Aldol Addition of Enolizable Aldehydes: Insights into its Mechanism
Authors of publication	Ulf Scheffler; Rainer Mahrwald
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2310 - 2330
a	10.1592 ± 0.0014 Å
b	6.5759 ± 0.0007 Å
c	14.314 ± 0.002 Å
α	90°
β	92.95 ± 0.012°
γ	90°
Cell volume	955 ± 0.2 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	0.0875
Residual factor for significantly intense reflections	0.0787
Weighted residual factors for significantly intense reflections	0.221
Weighted residual factors for all reflections included in the refinement	0.2257
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
178449 (current)	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 4/02/70.	4027029.cif
81097	2013-04-14	cif/ Adding structures of 4027029 via cif-deposit CGI script.	4027029.cif