Information card for entry 2001548

Structure parameters

• Chemical name: 1-(p-Toluenesulfonyl)-3,4:7,8-dibenzotricyclo[3.3.2.0^2,6^]decane
• Formula: C25 H22 O3 S
• Calculated formula: C25 H22 O3 S
• SMILES: S(=O)(=O)(O[C@@]12c3ccccc3[C@H]3[C@@H]1c1ccccc1[C@@H]2CC3)c1ccc(cc1)C.S(=O)(=O)(O[C@]12c3ccccc3[C@@H]3[C@H]1c1ccccc1[C@H]2CC3)c1ccc(cc1)C
• Title of publication: Synthesis and structure of new families of potential antitumor or antiviral agents. II. 1-(<i>p</i>-Toluenesulfonyloxy)-3,4:7,8-dibenzotricyclo[3.3.2.0^2,6^]decane
• Authors of publication: Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Zouaoui, A.; Caubère, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 7
• Pages of publication: 1384 - 1388
• a: 14.434 ± 0.006 Å
• b: 9.637 ± 0.002 Å
• c: 14.398 ± 0.007 Å
• α: 90°
• β: 96.34 ± 0.02°
• γ: 90°
• Cell volume: 1990.5 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections: 0.1849
• Weighted residual factors for significantly intense reflections: 0.1394
• Goodness-of-fit parameter for all reflections: 0.864
• Goodness-of-fit parameter for significantly intense reflections: 1.098
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKᾱ
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No