Information card for entry 7227938

Structure parameters

• Formula: C17 H16 N4
• Calculated formula: C17 H16 N4
• SMILES: n1(c2nc3n(c(cc3nc2cc1)c1ccc(cc1)C)C)C
• Title of publication: Regioselective synthesis of dipyrrolopyrazine (DPP) derivatives via metal free and metal catalyzed amination and investigation of their optical and thermal properties
• Authors of publication: Meti, Puttavva; Lee, Eun-Sil; Yang, Jung-Won; Gong, Young-Dae
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 29
• Pages of publication: 18120
• a: 9.6046 ± 0.0004 Å
• b: 10.6651 ± 0.0005 Å
• c: 14.3071 ± 0.0006 Å
• α: 90°
• β: 100.53 ± 0.003°
• γ: 90°
• Cell volume: 1440.85 ± 0.11 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 3
• 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: 0.0793
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No