Information card for entry 7151877

Structure parameters

• Formula: C33 H29 F3 N2 O3 S
• Calculated formula: C33 H29 F3 N2 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.c1n(c(c2ccccc2)cc2cc3c(c4c([n+]3CC)c(cc(c4)C)C)cc12)c1ccc(cc1)C
• Title of publication: Synthesis of functionalized ellipticinium and ellipticine derivatives via electrophilic cyclization
• Authors of publication: Chaitanya, T. Krishna; Nagarajan, Rajagopal
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 4662
• a: 8.1925 ± 0.0003 Å
• b: 16.7763 ± 0.0008 Å
• c: 21.6041 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2969.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No