Information card for entry 4032208

Structure parameters

• Formula: C28 H21 N3 O2
• Calculated formula: C28 H21 N3 O2
• SMILES: O=C(c1c2c([nH]c3ccccc23)c(c2[nH]c3ccccc3c12)C#N)c1ccccc1.OCC
• Title of publication: Multifold C-C Coupling and Unorthodox Cyclization Catalysis for Selective Synthesis of Indolotriarylmethanes, Indolocarbazoles, and Their Analogues: A Control Experiment Study.
• Authors of publication: Das, Tuluma; Debnath, Sudipto; Maiti, Rituparna; Maiti, Dilip K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 688 - 700
• a: 8.921 ± 0.003 Å
• b: 9.782 ± 0.003 Å
• c: 14.502 ± 0.004 Å
• α: 105.524 ± 0.004°
• β: 92.529 ± 0.004°
• γ: 112.732 ± 0.004°
• Cell volume: 1109 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 2.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No