Information card for entry 1542374

Structure parameters

• Formula: C23 H14 Br N3
• Calculated formula: C23 H14 Br N3
• SMILES: Brc1ccc2c(c1)cc1C3(c4ccc(cc4)C#N)CN3c3ccccc3n21
• Title of publication: Skeletally Diverse Synthesis of Indole-Fused Diazocine and Diazepine Frameworks by One-Pot, Two-Component Cascade Reaction.
• Authors of publication: Thikekar, Tushar Ulhas; Selvaraju, Manikandan; Sun, Chung-Ming
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 2
• Pages of publication: 316 - 319
• a: 13.9894 ± 0.0018 Å
• b: 9.1257 ± 0.0012 Å
• c: 15.099 ± 0.002 Å
• α: 90°
• β: 108.295 ± 0.003°
• γ: 90°
• Cell volume: 1830.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1119
• 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