Crystallography Open Database

Information card for entry 4506585

Preview

Coordinates	4506585.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 Cl N O Si
Calculated formula	C16 H20 Cl N O Si
SMILES	[Cl-].[Si]([C@@H]1[NH2+]CCC1)(O)(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	7.5343 ± 0.0003 Å
b	8.5707 ± 0.0004 Å
c	25.2748 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1632.1 ± 0.12 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
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	0.0245
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0582
Weighted residual factors for all reflections included in the refinement	0.0603
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
179601 (current)	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.	4506585.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506585.cif
66239	2012-09-09	cif/ Adding structures of 4506585 via cif-deposit CGI script.	4506585.cif