Information card for entry 7151876

Structure parameters

• Formula: C31 H24 Cl F3 N2 O3 S
• Calculated formula: C31 H24 Cl F3 N2 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.Clc1ccc([n+]2cc3c(cc2c2ccccc2)cc2n(c4c(c2c3)cc(cc4)C)CC)cc1
• 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: 8.101 ± 0.0016 Å
• b: 11.081 ± 0.002 Å
• c: 16.926 ± 0.003 Å
• α: 100.23 ± 0.03°
• β: 99.2 ± 0.03°
• γ: 104.73 ± 0.03°
• Cell volume: 1412.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1654
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.1895
• Weighted residual factors for all reflections included in the refinement: 0.224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No