Crystallography Open Database

Information card for entry 2102619

Preview

Coordinates	2102619.cif
Original IUCr paper	HTML

Structure parameters

Common name	catechol dinosylate
Chemical name	2-{[(4-nitrophenoxy)sulfonyl]oxy}phenyl 4-nitrophenyl sulfate
Formula	C18 H12 N2 O10 S2
Calculated formula	C18 H12 N2 O10 S2
SMILES	c1(ccc(cc1)N(=O)=O)S(=O)(=O)Oc1c(cccc1)OS(=O)(=O)c1ccc(cc1)N(=O)=O
Title of publication	Conformational analysis: crystallographic, molecular mechanics and quantum chemical studies of C—H···O hydrogen bonding in the flexible bis(nosylate) derivative of catechol
Authors of publication	Munro, Orde Quentin; Mariah, Lynette
Journal of publication	Acta Crystallographica Section B
Year of publication	2004
Journal volume	60
Journal issue	5
Pages of publication	598 - 608
a	11.667 ± 0.011 Å
b	10.803 ± 0.011 Å
c	15.868 ± 0.016 Å
α	90°
β	108.2 ± 0.09°
γ	90°
Cell volume	1900 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.145
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
176768 (current)	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.	2102619.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2102619.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2102619.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2102619.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).	2102619.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.	2102619.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.	2102619.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	2102619.cif
340	2008-04-05	Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition.	2102619.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.	2102619.cif