Crystallography Open Database

Information card for entry 4025202

Preview

Coordinates	4025202.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H26 N O S Si
Calculated formula	C13 H26 N O S Si
SMILES	S(=O)(N[C@@H](C#C[Si](C)(C)C)C(C)C)C(C)(C)C
Title of publication	Highly Diastereoselective Addition of Alkynylmagnesium Chlorides to N-tert-Butanesulfinyl Aldimines: A Practical and General Access to Chiral α-Branched Amines
Authors of publication	Bai-Ling Chen; Bing Wang; Guo-Qiang Lin
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	941 - 944
a	6.109 ± 0.0005 Å
b	15.4595 ± 0.0013 Å
c	18.0045 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1700.4 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0744
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4025202.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025202.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025202.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4025202.cif
10975	2011-02-14	../uploads/cif-deposit/cod/cif Adding structures of 4025202 via cif-deposit CGI script.	4025202.cif