Crystallography Open Database

Information card for entry 4027034

Preview

Coordinates	4027034.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-isopropyl-5,5-dimethyl-6-phenethyl-1,3-dioxan-4-ol
Formula	C17 H26 O3
Calculated formula	C17 H26 O3
SMILES	O1[C@H](O[C@H](C([C@H]1O)(C)C)CCc1ccccc1)C(C)C.O1[C@@H](O[C@@H](C([C@@H]1O)(C)C)CCc1ccccc1)C(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	11.3676 ± 0.0006 Å
b	12.1304 ± 0.0006 Å
c	11.3295 ± 0.0006 Å
α	90°
β	90.147 ± 0.004°
γ	90°
Cell volume	1562.26 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1295
Weighted residual factors for all reflections included in the refinement	0.1353
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	4027034.cif
81102	2013-04-14	cif/ Adding structures of 4027034 via cif-deposit CGI script.	4027034.cif