Crystallography Open Database

Information card for entry 4020113

4020112 << 4020113 >> 4020114

Preview

Coordinates	4020113.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(aS,S)-piperidinomethylpyrrolidine
Formula	C29 H35 N2 O P
Calculated formula	C29 N2 O P
Title of publication	Amination of N-Aryl Prolinol via Ring Expansion and Contraction: Application to the Chiral Ligand for the Catalytic Asymmetric Reaction
Authors of publication	Mino, Takashi; Saito, Akio; Tanaka, Youichi; Hasegawa, Shintaro; Sato, Yutaka; Sakamoto, Masami; Fujita, Tsutomu
Journal of publication	Journal of Organic Chemistry
Year of publication	2005
Journal volume	70
Journal issue	5
Pages of publication	1937 - 1940
a	11.145 ± 0.003 Å
b	22.855 ± 0.007 Å
c	10.089 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2569.9 ± 1.4 Å³
Cell temperature	298 K
Number of distinct elements	5
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	0.051
Residual factor for significantly intense reflections	0.048
Weighted residual factors for all reflections	0.261
Weighted residual factors for significantly intense reflections	0.261
Weighted residual factors for all reflections included in the refinement	0.261
Goodness-of-fit parameter for all reflections	0.753
Goodness-of-fit parameter for significantly intense reflections	0.596
Goodness-of-fit parameter for all reflections included in the refinement	0.596
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219039 (current)	2019-10-02	cif/4/02/01/ Updated bibliographic information and added the common chemical name extracted from the previous publication title in entries 4020113-4020116.	4020113.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	4020113.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4020113.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4020113.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' ) &	4020113.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.	4020113.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4020113.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4020113.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4020113.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4020113.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4020113.cif