Crystallography Open Database

Information card for entry 7151019

Preview

Coordinates	7151019.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 N O3
Calculated formula	C15 H17 N O3
SMILES	O=C1N[C@](C(=O)OC)(CC1)[C@@H](c1ccccc1)C=C.O=C1N[C@@](C(=O)OC)(CC1)[C@H](c1ccccc1)C=C
Title of publication	Rapid diastereocontrolled synthesis of 2,2,5-trisubstituted pyrrolidines
Authors of publication	Chandan, Nandkishkor; Moloney, Mark G.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2008
Journal volume	6
Journal issue	20
Pages of publication	3664 - 3666
a	7.8768 ± 0.0002 Å
b	11.7807 ± 0.0003 Å
c	14.3679 ± 0.0003 Å
α	90°
β	94.8778 ± 0.0011°
γ	90°
Cell volume	1328.43 ± 0.06 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for all reflections	0.1347
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	0.9993
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7151019.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7151019.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151019.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151019.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' ) &	7151019.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7151019.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7151019.cif