Crystallography Open Database

Information card for entry 2103488

Preview

Coordinates	2103488.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	β-cyclodextrin mefenamic acid inclusion complex
Formula	C55.5 H13.5 N0.9 O36.8
Calculated formula	C55.5 H13.5 N0.9 O36.8
SMILES	OC(=O)c1ccccc1Nc1cccc(c1C)C.OC[C@@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO
Title of publication	Crystal structure of the inclusion complex of β-cyclodextrin with mefenamic acid from high-resolution synchrotron powder-diffraction data in combination with molecular-mechanics calculations
Authors of publication	Pop, Mihaela M.; Goubitz, Kees; Borodi, Gheorghe; Bogdan, Mircea; De Ridder, Dirk J. A.; Peschar, Rene; Schenk, Henk
Journal of publication	Acta Crystallographica Section B
Year of publication	2002
Journal volume	58
Journal issue	6
Pages of publication	1036 - 1043
a	15.4797 ± 0.0009 Å
b	25.5892 ± 0.0015 Å
c	9.2973 ± 0.0005 Å
α	90°
β	98.976 ± 0.007°
γ	90°
Cell volume	3637.7 ± 0.4 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Goodness-of-fit parameter for all reflections	6.08
Diffraction radiation wavelength	0.800807 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2103488.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2103488.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2103488.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.	2103488.cif
380	2008-06-11	Adding new deposition of the Acta-Cryst-B-2002/ CIF files.	2103488.cif