Information card for entry 1542372

Structure parameters

• Formula: C25 H19 N3 O2
• Calculated formula: C25 H19 N3 O2
• SMILES: C1Cc2cccc3c2N1c1c(cc(cc1)C(=O)OC)N=C(C3)c1ccc(cc1)C#N
• 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: 10.3444 ± 0.0008 Å
• b: 7.3472 ± 0.0005 Å
• c: 25.724 ± 0.002 Å
• α: 90°
• β: 97.771 ± 0.003°
• γ: 90°
• Cell volume: 1937.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.101
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.2737
• Weighted residual factors for all reflections included in the refinement: 0.2907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No