Crystallography Open Database

Information card for entry 4506582

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Structure parameters

Formula	C21 H27 N O3 Si
Calculated formula	C21 H27 N O3 Si
SMILES	[Si](O)([C@@H]1N(CCC1)C(=O)OC(C)(C)C)(c1ccccc1)c1ccccc1
Title of publication	Enantiocontrol with a Hydrogen-bond Directing Pyrrolidinylsilanol Catalyst
Authors of publication	Min, Taewoo; Fettinger, James C.; Franz, Annaliese K.
Journal of publication	ACS Catalysis
Year of publication	2012
Journal volume	2
Journal issue	8
Pages of publication	1661
a	11.7148 ± 0.0005 Å
b	6.9828 ± 0.0003 Å
c	13.444 ± 0.0006 Å
α	90°
β	114.935 ± 0.001°
γ	90°
Cell volume	997.24 ± 0.08 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0275
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0664
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4506582.cif
179601	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/65.	4506582.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506582.cif
66236	2012-09-09	cif/ Adding structures of 4506582 via cif-deposit CGI script.	4506582.cif