Information card for entry 7105072

Structure parameters

• Formula: C20.5 H30.5 Cl1.5 I N S
• Calculated formula: C20.5 H30.5 Cl1.5 I N S
• SMILES: [I-].[I-].S1CC[C@H](C[C@]2(C1=[N+](CCC2)C)c1ccccc1)C(C)(C)C.S1CC[C@@H](C[C@@]2(C1=[N+](CCC2)C)c1ccccc1)C(C)(C)C.ClC(Cl)Cl
• Title of publication: Synthesis and rearrangement of a bridged thioamide.
• Authors of publication: Szostak, Michal; Aubé, Jeffrey
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal issue: 46
• Pages of publication: 7122 - 7124
• a: 9.6036 ± 0.0005 Å
• b: 12.2354 ± 0.0006 Å
• c: 18.6396 ± 0.0009 Å
• α: 90°
• β: 94.52 ± 0.001°
• γ: 90°
• Cell volume: 2183.41 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No