Crystallography Open Database

Information card for entry 7152250

Preview

Coordinates	7152250.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(1R,2R,4S,5R,6R,8S,9R,10R,12S)-3,4,7,8,11,12-hexahydro-2,6,10- trihydroxy-1,5,9,13,13',14,14',15,15'-nonamethyl-1,4:5,8:9,12- trimethanotriphenylene x 2.5 H2O
Chemical name	(1R,2R,4S,5R,6R,8S,9R,10R,12S)-3,4,7,8,11,12-hexahydro-2,6,10-trihydroxy- 1,5,9,13,13',14,14',15,15'-nonamethyl-1,4:5,8:9,12-trimethanotriphenylene x 2.5 H2O
Formula	C30 H47 O5.5
Calculated formula	C30 H46.73 O5.41
Title of publication	(+)-syn-Benzotriborneol an enantiopure C(3)-symmetric receptor for water.
Authors of publication	Fabris, Fabrizio; De Lucchi, Ottorino; Nardini, Ilaria; Crisma, Marco; Mazzanti, Andrea; Mason, Sax A.; Lemée-Cailleau, Marie-Hélène; Scaramuzzo, Francesca A.; Zonta, Cristiano
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	12
Pages of publication	2464 - 2469
a	10.8602 ± 0.001 Å
b	10.8602 ± 0.001 Å
c	81.052 ± 0.01 Å
α	90°
β	90°
γ	120°
Cell volume	8278.9 ± 1.5 Å³
Cell temperature	20 ± 2 K
Ambient diffraction temperature	20 ± 2 K
Number of distinct elements	3
Space group number	179
Hermann-Mauguin space group symbol	P 65 2 2
Hall space group symbol	P 65 2 (0 0 1)
Residual factor for all reflections	0.0879
Residual factor for significantly intense reflections	0.0795
Weighted residual factors for significantly intense reflections	0.1934
Weighted residual factors for all reflections included in the refinement	0.2032
Goodness-of-fit parameter for all reflections included in the refinement	1.142
Diffraction radiation probe	neutron
Diffraction radiation wavelength	1.4597 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7152250.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7152250.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152250.cif
106285	2014-03-15	cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ \| codid2file \ \| xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually.	7152250.cif
52207	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7152249, 7152250 via cif-deposit CGI script.	7152250.cif