Crystallography Open Database

Information card for entry 2204307

2204306 << 2204307 >> 2204308

Preview

Coordinates	2204307.cif
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	N-[2-(4-hydroxy-2-oxo-2,3-dihydro-1,3-benzothiazol-7-yl)ethyl]- 3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propylaminium benzoate
Formula	C33 H36 N2 O7 S2
Calculated formula	C33 H36 N2 O7 S2
Title of publication	Powder study of <i>N</i>-[2-(4-hydroxy-2-oxo-2,3-dihydro-1,3-benzothiazol-7-yl)ethyl]-3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propylaminium benzoate
Authors of publication	Johnston, Andrea; Florence, Alastair J.; Shankland, Kenneth; Markvardsen, Anders; Shankland, Norman; Steele, Gerald; Cosgrove, Stephen D.
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	10
Pages of publication	o1751 - o1753
a	7.63122 ± 0.00017 Å
b	13.6673 ± 0.0003 Å
c	15.8058 ± 0.0005 Å
α	84.385 ± 0.002°
β	87.4653 ± 0.0019°
γ	75.7135 ± 0.0013°
Cell volume	1589.52 ± 0.07 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Goodness-of-fit parameter for all reflections	1.6
Diffraction radiation wavelength	1.54056 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	Yes
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.	2204307.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.	2204307.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2204307.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2204307.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2204307.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).	2204307.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.	2204307.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.	2204307.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.	2204307.cif
321	2008-03-30	Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr.	2204307.cif
101	2008-02-08	Renaming the '_[local]_cod_original_file' tag into '_[local]_cod_data_source_file'. This reflects better the actual usage of the mentioned files -- they were used for data extraction, but not as originals for verbatim copying.	2204307.cif
87	2008-02-04	Adding CIF files from ActaE2004-Issues-4-12/ (1465 files).	2204307.cif