Crystallography Open Database

Information card for entry 4506583

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Structure parameters

Formula	C23 H32 F3 N O4 S Si
Calculated formula	C23 H32 F3 N O4 S Si
SMILES	[Si](O)([C@@H]1[NH2+]CCC1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.S(=O)(=O)([O-])C(F)(F)F
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	8.52 ± 0.0002 Å
b	8.5557 ± 0.0002 Å
c	33.4637 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2439.32 ± 0.1 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
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	0.0221
Residual factor for significantly intense reflections	0.0214
Weighted residual factors for significantly intense reflections	0.0578
Weighted residual factors for all reflections included in the refinement	0.0583
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4506583.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.	4506583.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506583.cif
66237	2012-09-09	cif/ Adding structures of 4506583 via cif-deposit CGI script.	4506583.cif