Crystallography Open Database

Information card for entry 4025757

Preview

Coordinates	4025757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H50 N4 O5 P2
Calculated formula	C23 H50 N4 O5 P2
SMILES	P123N(CC[N+]3(CCN1CC(C)C)CCN2CC(C)C)CC(C)C.P([O-])(=CC(=O)OC)(OC)OC
Title of publication	P[N(i-Bu)CH2CH2]3N: Nonionic Lewis Base for Promoting the Room-Temperature Synthesis of α,β-Unsaturated Esters, Fluorides, Ketones, and Nitriles Using Wadsworth-Emmons Phosphonates
Authors of publication	Venkat Reddy Chintareddy; Arkady Ellern; John G. Verkade
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	7166 - 7174
a	26.762 ± 0.004 Å
b	9.2216 ± 0.0013 Å
c	24.454 ± 0.003 Å
α	90°
β	106.282 ± 0.002°
γ	90°
Cell volume	5792.9 ± 1.4 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0776
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1439
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
178436 (current)	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 4/02/57.	4025757.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025757.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025757.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' ) &	4025757.cif
11562	2011-02-15	../uploads/cif-deposit/cod/cif Adding structures of 4025757 via cif-deposit CGI script.	4025757.cif