Information card for entry 7152250

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 ų
• 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 Fobs: No