Crystallography Open Database

Information card for entry 4025823

Preview

Coordinates	4025823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 N O3
Calculated formula	C14 H19 N O3
SMILES	O1[C@H]([C@@H](O)CCC)CN(C1=O)Cc1ccccc1.O1[C@@H]([C@H](O)CCC)CN(C1=O)Cc1ccccc1
Title of publication	One-Pot Conversions of Olefins to Cyclic Carbonates and Secondary Allylic and Homoallylic Amines to Cyclic Carbamates
Authors of publication	Stephen G. Davies; Ai M. Fletcher; Wataru Kurosawa; James A. Lee; Giovanna Poce; Paul M. Roberts; James E. Thomson; David M. Williamson
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	7745 - 7756
a	9.6645 ± 0.0004 Å
b	11.3513 ± 0.0004 Å
c	12.7583 ± 0.0005 Å
α	101.402 ± 0.0016°
β	104.983 ± 0.0016°
γ	90.623 ± 0.002°
Cell volume	1322.54 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1635
Residual factor for significantly intense reflections	0.1331
Weighted residual factors for all reflections	0.1712
Weighted residual factors for significantly intense reflections	0.1386
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.1043
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.	4025823.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025823.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025823.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' ) &	4025823.cif
11628	2011-02-15	../uploads/cif-deposit/cod/cif Adding structures of 4025823 via cif-deposit CGI script.	4025823.cif