Information card for entry 2011459

Structure parameters

• Chemical name: (1S,2S)-1,2-bis(2'-thiophenyl)cyclopentane bis-(-)- menthylcarbonate
• Formula: C39 H54 O4 S2
• Calculated formula: C39 H54 O4 S2
• SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)Sc1ccccc1[C@H]1CCC[C@@H]1c1ccccc1SC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(C)C
• Title of publication: Absolute configuration of a <i>C</i>~2~-symmetric bis(thiophenol)
• Authors of publication: Bates, Robert B.; Carducci, Michael D.; Diez, Anna; Forns, Pilar; Kane, Vinayak V.; Rubiralta, Mario
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: e484 - e484
• a: 9.3218 ± 0.0007 Å
• b: 9.3218 ± 0.0007 Å
• c: 73.631 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5541 ± 0.8 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 178
• Hermann-Mauguin space group symbol: P 61 2 2
• Hall space group symbol: P 61 2 (0 0 5)
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes