Crystallography Open Database

Information card for entry 2103324

Preview

Coordinates	2103324.cif
Original IUCr paper	HTML

Structure parameters

Formula	C22 H36 N6 O7
Calculated formula	C22 H36 N6 O7
SMILES	C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]2N(C(=O)[C@@H]3N(C(=O)[C@@H](NC1=O)C)CCC3)CCC2.O
Title of publication	Reproducability and transferability of topological properties; experimental charge density of the hexapeptide cyclo-(<small>D,L</small>-Pro)_2‒(<small>L</small>-Ala)_4 monohydrate
Authors of publication	Dittrich, B.; Koritsánszky, T.; Grosche, M.; Scherer, W.; Flaig, R.; Wagner, A.; Krane, H. G.; Kessler, H.; Riemer, C.; Schreurs, A. M. M.; Luger, P.
Journal of publication	Acta Crystallographica Section B
Year of publication	2002
Journal volume	58
Journal issue	4
Pages of publication	721 - 727
a	10.128 ± 0.001 Å
b	12.486 ± 0.001 Å
c	19.507 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2466.8 ± 0.3 Å³
Cell temperature	100 ± 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
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for all reflections included in the refinement	0.0253
Goodness-of-fit parameter for all reflections included in the refinement	1.4058
Diffraction radiation wavelength	0.5583 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
192330 (current)	2017-02-20	cif/2/10/33/ (antanas@kurmis) Marking atom 'DUM0' as a dummy atom in entry 2103324.	2103324.cif
192329	2017-02-20	cif/2/10/33/ (antanas@kurmis) Adding the _atom_site_type_symbol data item in entry 2103324.	2103324.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2103324.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"	2103324.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2103324.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2103324.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2103324.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2103324.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2103324.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.	2103324.cif
380	2008-06-11	Adding new deposition of the Acta-Cryst-B-2002/ CIF files.	2103324.cif