Information card for entry 7224718

Structure parameters

• Formula: C16 H16 N2 O2
• Calculated formula: C16 H16 N2 O2
• SMILES: O(C)c1ccc2c(N3C(=O)CCC3c3c2n(C)cc3)c1
• 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: 7.8517 ± 0.001 Å
• b: 14.459 ± 0.002 Å
• c: 11.5168 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1307.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No