Information card for entry 7152249

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 H47 O5.5
• SMILES: c12c(c3c(c4c1[C@@]1([C@@H](C[C@H]4C1(C)C)O)C)[C@@]1([C@@H](C[C@H]3C1(C)C)O)C)[C@@]1([C@@H](C[C@H]2C1(C)C)O)C.O.O.O
• 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: 10.913 ± 0.002 Å
• b: 10.913 ± 0.002 Å
• c: 81.73 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8429 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No