Information card for entry 2216765

Structure parameters

• Chemical name: (4S,5S)-4,5-Bis(3-cyclohexyl-2-thioxobenzimidazol-1-ylmethyl)-2,2-dimethyl-\ 1,3-dioxolane
• Formula: C33 H42 N4 O2 S2
• Calculated formula: C33 H42 N4 O2 S2
• SMILES: S=C1N(c2ccccc2N1C[C@@H]1OC(O[C@H]1CN1C(=S)N(c2c1cccc2)C1CCCCC1)(C)C)C1CCCCC1
• Title of publication: (4<i>S</i>,5<i>S</i>)-4,5-Bis(3-cyclohexyl-2-thioxobenzimidazol-1-ylmethyl)-2,2-dimethyl-1,3-dioxolane from synchrotron data
• Authors of publication: Marshall, Colin; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4502 - o4502
• a: 21.876 ± 0.006 Å
• b: 10.652 ± 0.003 Å
• c: 14.12 ± 0.004 Å
• α: 90°
• β: 95.398 ± 0.006°
• γ: 90°
• Cell volume: 3275.7 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.6871 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes