Crystallography Open Database

Information card for entry 4021049

Preview

Coordinates	4021049.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C36 H64 N6 O11
Calculated formula	C36 H64 N6 O11
SMILES	O1[C@@H]([C@@H]2N(C1(C)C)C(=O)[C@@H](NC(=O)[C@H]1N(C(O[C@@H]1C)(C)C)C(=O)[C@@H](NC(=O)[C@H]1N(C(O[C@@H]1C)(C)C)C(=O)[C@@H](NC2=O)C(C)C)C(C)C)C(C)C)C.O.O
Title of publication	Pseudoprolines as Removable Turn Inducers: Tools for the Cyclization of Small Peptides
Authors of publication	Danielle Skropeta; Katrina A. Jolliffe; Peter Turner
Journal of publication	Journal of Organic Chemistry
Year of publication	2004
Journal volume	69
Pages of publication	8804 - 8809
a	13.964 ± 0.003 Å
b	14.014 ± 0.003 Å
c	21.067 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4122.6 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
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
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4021049.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4021049.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	4021049.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4021049.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4021049.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.	4021049.cif
725	2009-05-14	cif/: Fixing the misspelled _atom_site_symetry_multiplicity tag: saulius@delfinas checks/ > pwd /home/saulius/struct/cod/cif/checks saulius@delfinas checks/ > find ../[2-9]/ -name \*.cif \ \| xargs grep -l _atom_site_symetry_multiplicity \ \| xargs -n1 -t \ perl -i -pe 's/_atom_site_symetry_multiplicity/_atom_site_symmetry_multiplicity/'	4021049.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/'	4021049.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4021049.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.	4021049.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)	4021049.cif