Information card for entry 1555971

Structure parameters

• Formula: C33 H21 N O S
• Calculated formula: C33 H21 N O S
• SMILES: s1c2c(=O)n3c(c(c4ccccc4)c2cc1)c1c(c(c2ccccc2)c3c2ccccc2)cccc1
• Title of publication: Ru-Catalyzed One-Pot Diannulation of Heteroaryls: Direct Access to π-Conjugated Polycyclic Amides.
• Authors of publication: Shankar, Majji; Ghosh, Koushik; Mukherjee, Kallol; Rit, Raja K.; Sahoo, Akhila K.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 6416 - 6419
• a: 22.035 ± 0.003 Å
• b: 10.8485 ± 0.0012 Å
• c: 22.733 ± 0.003 Å
• α: 90°
• β: 114.59 ± 0.004°
• γ: 90°
• Cell volume: 4941.4 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1117
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No