Crystallography Open Database

Information card for entry 4024529

Preview

Coordinates	4024529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H138 Br6 N12 O24
Calculated formula	C54 H69 Br3 N6 O12
SMILES	Brc1ccc(cc1)[C@H]1OCC[C@@]1(NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@]1(CCO[C@@H]1c1ccc(Br)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@]1(CCO[C@@H]1c1ccc(Br)cc1)C(=O)N[C@@H](C(C)C)C(=O)OC
Title of publication	Stable Right- and Left-Handed Peptide Helices containing Cα-Tetrasubstituted α-Amino Acids
Authors of publication	Andreas A. Grauer; Chiara Cabrele; Manfred Zabel; Burkhard König
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	3718 - 3726
a	14.5166 ± 0.0001 Å
b	28.6529 ± 0.0002 Å
c	15.3841 ± 0.0001 Å
α	90°
β	104.305 ± 0.001°
γ	90°
Cell volume	6200.5 ± 0.08 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0601
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1457
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
190330 (current)	2017-01-10	cif/4/02/ (antanas@echidna.ibt.lt) Correcting the _chemical_formula_sum data item value in entries 4024529, 4024532.	4024529.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4024529.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4024529.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4024529.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4024529.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.	4024529.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.	4024529.cif
948	2010-01-19	cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition.	4024529.cif