Crystallography Open Database

Information card for entry 2206053

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Coordinates	2206053.cif
Original IUCr paper	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C29 H35 N O11 S
Calculated formula	C29 H35 N O11 S
SMILES	S(CC[C@@H]([NH3+])C(=O)O)C.OC(=O)[C@H](O)c1ccccc1.OC(=O)[C@H](O)c1ccccc1.[O-]C(=O)[C@H](O)c1ccccc1
Title of publication	(<i>R</i>)-Methioninium–(<i>R</i>)-mandelate–(<i>R</i>)-mandelic acid (1/1/2)
Authors of publication	Jian-Rong Su; Duan-Jun Xu
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	6
Pages of publication	o1933 - o1935
a	9.562 ± 0.003 Å
b	9.83 ± 0.003 Å
c	31.393 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2950.8 ± 1.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.167
Residual factor for significantly intense reflections	0.086
Weighted residual factors for significantly intense reflections	0.208
Weighted residual factors for all reflections included in the refinement	0.25
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
301803 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/20 Each referenced PubChem compound corresponds to the full crystal structure.	2206053.cif
201973	2017-10-13	cif/2/ Marking COD entries in range 2/20 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2206053.cif
176774	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20.	2206053.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2206053.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2206053.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2206053.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).	2206053.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.	2206053.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2206053.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.	2206053.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2206053.cif