Crystallography Open Database

Information card for entry 4027026

Preview

Coordinates	4027026.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-3-Hydroxy-2,2-dimethyl-3-(S)-tetrahydrofuran-2-yl)propanal
Formula	C9 H16 O3
Calculated formula	C9 H16 O3
SMILES	O1[C@H]([C@@H](O)C(C=O)(C)C)CCC1
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	5.9681 ± 0.0002 Å
b	10.2367 ± 0.0005 Å
c	14.6203 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	893.21 ± 0.07 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	0.0375
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0881
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.	4027026.cif
81094	2013-04-14	cif/ Adding structures of 4027026 via cif-deposit CGI script.	4027026.cif