Information card for entry 7224719

Structure parameters

• Formula: C18 H15 N3 O
• Calculated formula: C18 H15 N3 O
• SMILES: O=C1N2c3ccc(n4cccc4)cc3n3c(C2CC1)ccc3
• Title of publication: A Unified Approach to Pyrrole-Embedded Aza-Heterocyclic Scaffolds Based on RCM/Isomerization/Cyclization Cascade Catalyzed by Ru/B-H Binary Catalyst System
• Authors of publication: Patil, Nitin T.; Inamdar, Suleman M.; Chakrabarty, Indradweep
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 8.0565 ± 0.0017 Å
• b: 9.148 ± 0.002 Å
• c: 10.828 ± 0.002 Å
• α: 79.929 ± 0.014°
• β: 71.859 ± 0.013°
• γ: 66.783 ± 0.013°
• Cell volume: 695.7 ± 0.3 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: 0.0683
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No