Crystallography Open Database

Information card for entry 4020114

4020113 << 4020114 >> 4020115

Preview

Coordinates	4020114.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-Bromo-N-(2-diPhPO-6-MeOphenyl)piperidine
Formula	C24 H25 Br N O2 P
Calculated formula	C24 Br N O2 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	15.889 ± 0.005 Å
b	13.899 ± 0.006 Å
c	10.271 ± 0.003 Å
α	90°
β	99.75 ± 0.03°
γ	90°
Cell volume	2235.4 ± 1.4 Å³
Cell temperature	298 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.048
Weighted residual factors for all reflections	0.178
Weighted residual factors for significantly intense reflections	0.177
Weighted residual factors for all reflections included in the refinement	0.177
Goodness-of-fit parameter for all reflections	0.779
Goodness-of-fit parameter for significantly intense reflections	0.718
Goodness-of-fit parameter for all reflections included in the refinement	0.718
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.	4020114.cif
211332	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4020114.cif
178379	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 4/02/01.	4020114.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4020114.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4020114.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' ) &	4020114.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.	4020114.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.	4020114.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4020114.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/'	4020114.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4020114.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.	4020114.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)	4020114.cif