Crystallography Open Database

Information card for entry 7107978

Preview

Coordinates	7107978.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HexaD
Chemical name	Alpha-Gamma mixed peptide
Formula	C54 H78 N6 O9.5
Calculated formula	C54 H78 N6 O9.5
SMILES	C(C)(C)(C)OC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)CCC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)CCC(=O)OCC.O
Title of publication	alpha/gamma^4^-hybrid peptide helices: synthesis, crystal conformations and analogy with the alpha-helix
Authors of publication	Anupam Bandyopadhyay; Sandip Jadhav; Hosahudya Gopi
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	7170
a	18.113 ± 0.014 Å
b	24.5 ± 0.02 Å
c	27.36 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	12142 ± 16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Ambient diffracton pressure	101.325 kPa
Number of distinct elements	4
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	0.2236
Residual factor for significantly intense reflections	0.0826
Weighted residual factors for significantly intense reflections	0.1896
Weighted residual factors for all reflections included in the refinement	0.2378
Goodness-of-fit parameter for all reflections included in the refinement	0.794
Diffraction radiation probe	x-ray
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
180183 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/79.	7107978.cif
124221	2014-09-25	cif/7 Fixing Z values and formulae for several entries.	7107978.cif
106525	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ \| xargs -i sh -c ' CODID=$(echo {} \| awk "{print \$1}"); DOI=$(echo {} \| awk "{print \$2}"); CODFILE=$(echo $CODID \| codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ \| awk '{print $2}' \ \| xargs cifparse -q 2> /dev/null \ \| awk -F"'" '{print $2}' \ \| xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually.	7107978.cif
61273	2012-06-25	cif/ Adding structures of 7107976, 7107977, 7107978 via cif-deposit CGI script.	7107978.cif