Crystallography Open Database

Information card for entry 7150827

Preview

Coordinates	7150827.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Common name	Acetic acid 1R,8S,9R,11R,13R,20R-9-acetoxy-11,22-bis-(2,2,2- trifluoro-acetylamino)-2,7,14,19-tetraoxa- tricyclo(18.3.1.08,13)tetracos-24-yl ester
Chemical name	Acetic acid 1R,8S,9R,11R,13R,20R-9-acetoxy-11,22-bis-(2,2,2-trifluoro-acetylamino)- 2,7,14,19-tetraoxa-tricyclo[18.3.1.08,13]tetracos-24-yl ester
Formula	C28 H40 F6 N2 O10
Calculated formula	C28 H40 F6 N2 O10
SMILES	FC(F)(F)C(=O)N[C@H]1C[C@@H](OC(=O)C)[C@H]2OCCCCO[C@@H]3C[C@H](NC(=O)C(F)(F)F)C[C@@H](OCCCCO[C@@H]2C1)[C@@H]3OC(=O)C
Title of publication	Synthetic and structural studies on macrocyclic amino cyclitols ‒ conformational chameleons
Authors of publication	Oelze, Benjamin; Albert, Dieter; Kirschning, Andreas
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2008
Journal volume	6
Journal issue	13
Pages of publication	2412 - 2425
a	11.949 ± 0.002 Å
b	9.313 ± 0.001 Å
c	15.289 ± 0.003 Å
α	90°
β	101.84 ± 0.02°
γ	90°
Cell volume	1665.2 ± 0.5 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1769
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.0593
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	0.588
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.	7150827.cif
180294	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 7/15/08.	7150827.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150827.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150827.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' ) &	7150827.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.	7150827.cif