Crystallography Open Database

Information card for entry 4027028

Preview

Coordinates	4027028.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-3-Hydroxy-2,2-dimethyl-3-((4R, 4'R, 5R)-2,2,2',2' -tetramethyl-4,4'-bi(1,3-dioxolan)-5-yl)propanal
Formula	C15 H26 O6
Calculated formula	C15 H26 O6
SMILES	C(=O)C([C@H]([C@H]1[C@H]([C@@H]2COC(C)(C)O2)OC(C)(C)O1)O)(C)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	8.6771 ± 0.0003 Å
b	10.9779 ± 0.0003 Å
c	16.9366 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1613.32 ± 0.09 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	0.0414
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.0893
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	4027028.cif
81096	2013-04-14	cif/ Adding structures of 4027028 via cif-deposit CGI script.	4027028.cif