Information card for entry 1505983

Structure parameters

• Formula: C19 H22 F3 N O5 S
• Calculated formula: C19 H22 F3 N O5 S
• SMILES: O=C(N1CCc2c1c(ccc2)C1=C(CCC1)OS(=O)(=O)C(F)(F)F)OC(C)(C)C
• Title of publication: A new modular indole synthesis. Construction of the highly strained CDEF parent tetracycle of nodulisporic acids A and B.
• Authors of publication: Smith, 3rd, Amos B; Kürti, Laszló; Davulcu, Akin H.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 2167 - 2170
• a: 8.1823 ± 0.0008 Å
• b: 10.251 ± 0.001 Å
• c: 12.702 ± 0.0013 Å
• α: 91.707 ± 0.002°
• β: 105.15 ± 0.003°
• γ: 101.572 ± 0.003°
• Cell volume: 1003.66 ± 0.17 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.2016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No