Crystallography Open Database

Information card for entry 2000159

2000158 << 2000159 >> 2000160

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Coordinates	2000159.cif
Original IUCr paper	HTML

Structure parameters

Formula	C26 H28 N2 O10
Calculated formula	C26 H28 N2 O10
SMILES	CC(C[C@@H]1C(=O)O[C@@H]([C@H]([C@@H]1OC(c1cc(cc(c1)N(=O)=O)N(=O)=O)=O)C)[C@H](COCc1ccccc1)C)=O.CC(C[C@H]1C(=O)O[C@H]([C@@H]([C@H]1OC(c1cc(cc(c1)N(=O)=O)N(=O)=O)=O)C)[C@@H](COCc1ccccc1)C)=O
Title of publication	Structure of a lactone, 2,4,6-trideoxy-4,6-dimethyl-2-(oxopropyl)-7-<i>O</i>-(phenylmethyl)-<small>L</small>-<i>glycero</i>-<small>D</small>-<i>manno</i>-heptono-1,5-lactone 3-(3,5-dinitrobenzoate)
Authors of publication	Ammon, H. L.; DeShong, P.; Simpson, D.
Journal of publication	Acta Crystallographica Section C
Year of publication	1991
Journal volume	47
Journal issue	12
Pages of publication	2693 - 2695
a	9.524 ± 0.001 Å
b	11.8187 ± 0.0008 Å
c	12.615 ± 0.001 Å
α	66.512 ± 0.007°
β	83.321 ± 0.009°
γ	88.758 ± 0.008°
Cell volume	1293 ± 0.2 Å³
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	Cu
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278247 (current)	2022-09-28	cod/ Added an explicit space group operation list based on the provided space group symbols and updated space group information using the 'cif_filter' program.	2000159.cif
199646	2017-08-08	cif/2/00/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 2000047, 2000064, 2000086, 2000100, 2000157, 2000159, 2000175, 2000211, 2000213, 2000215, 2000236, 2000237, 2000250, 2000251, 2000253.	2000159.cif
176759	2016-02-19	cif/2/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/00.	2000159.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2000159.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2000159.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2000159.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).	2000159.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.	2000159.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.	2000159.cif
665	2009-04-21	Redepositing COD files reprocessed in the Acta-Cryst-C-1991-1993-redeposition/ directory. Although all structures were present in COD already, this redeposition enhances and improves the deposited files in several aspects: 1) full bibliographies, with diacrytic marks, are added from the IUCr BibTeX files; 2) chemical formula information is checked and fixed were necessary; 3) symmetry operators were checked for syntactic correctness, fixed were necessary, and spacegroup information was derived from these operators whenever possible; the original spacegroup was checked against the determined spacegroup and the differences were marked if present; 4) missing cell constants were restored, 5) at least in one entry, corrent coordinates were restored, 6) in entries where problems were detected, _code_depositor_comments and _cod_error_... tags were added, 7) information necessary to generate Acta Cryst. paper back-links was added, and the comment header agreed with IUCr was inserted.	2000159.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/'	2000159.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2000159.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.	2000159.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)	2000159.cif