Information card for entry 7153920

Structure parameters

• Formula: C28 H19 N S
• Calculated formula: C28 H19 N S
• SMILES: N1c2ccccc2C2(c3ccccc3C(=C2c2ccccc2)c2ccccc2)C1=S
• Title of publication: Triflic acid-promoted cycloisomerization of 2-alkynylphenyl isothiocyanates and isocyanates: a novel synthetic method for a variety of indole derivatives.
• Authors of publication: Saito, Takao; Sonoki, Yoshihiko; Otani, Takashi; Kutsumura, Noriki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 42
• Pages of publication: 8398 - 8407
• a: 26.0037 ± 0.0015 Å
• b: 10.4097 ± 0.0006 Å
• c: 15.2507 ± 0.0009 Å
• α: 90°
• β: 98.599 ± 0.001°
• γ: 90°
• Cell volume: 4081.8 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No