Crystallography Open Database

Information card for entry 7151144

Preview

Coordinates	7151144.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C26 H34 N2 O3
Calculated formula	C26 H34 N2 O3
SMILES	N1([C@H](C(OC1=O)(C)C)C(C)C)C(=O)[C@H](CN(Cc1ccccc1)Cc1ccccc1)C
Title of publication	Asymmetric synthesis of beta2-amino acids: 2-substituted-3-aminopropanoic acids from N-acryloyl SuperQuat derivatives.
Authors of publication	Beddow, James E.; Davies, Stephen G.; Ling, Kenneth B.; Roberts, Paul M.; Russell, Angela J.; Smith, Andrew D.; Thomson, James E.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2007
Journal volume	5
Journal issue	17
Pages of publication	2812 - 2825
a	14.118 ± 0.0003 Å
b	6.1198 ± 0.0002 Å
c	14.4072 ± 0.0004 Å
α	90°
β	108.441 ± 0.0011°
γ	90°
Cell volume	1180.85 ± 0.06 Å³
Cell temperature	190 K
Ambient diffraction temperature	190 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for all reflections	0.037
Weighted residual factors for significantly intense reflections	0.0354
Weighted residual factors for all reflections included in the refinement	0.0354
Goodness-of-fit parameter for all reflections included in the refinement	1.1739
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
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7151144.cif
180297	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/11.	7151144.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"	7151144.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151144.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151144.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' ) &	7151144.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7151144.cif