Crystallography Open Database

Information card for entry 4027037

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Structure parameters

Formula	C16 H30 O6 Si
Calculated formula	C16 H30 O6 Si
SMILES	[Si]1(O[C@@H]([C@@]2(OC(O[C@H]2C)(C)C)CO1)[C@H]1OC(O[C@H]1C)(C)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	7.3165 ± 0.0003 Å
b	9.6178 ± 0.0003 Å
c	26.2338 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1846.04 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0502
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1103
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027037.cif
178449	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.	4027037.cif
81105	2013-04-14	cif/ Adding structures of 4027037 via cif-deposit CGI script.	4027037.cif