Information card for entry 4037555

Structure parameters

• Formula: C17 H22 N2 O2
• Calculated formula: C17 H22 N2 O2
• SMILES: O=C1CC(CC(=O)C1=C1NCCCCn2cccc12)(C)C
• Title of publication: Multicomponent Synthesis of 1,3-Diketone-Linked N-Substituted Pyrroles, Pyrrolo[1,2- a]pyrazines, Pyrrolo[1,4]diazepines, and Pyrrolo[1,4]diazocines.
• Authors of publication: Chithanna, Sivanna; Yang, Ding-Yah
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 3
• Pages of publication: 1339 - 1347
• a: 8.3634 ± 0.001 Å
• b: 9.4209 ± 0.001 Å
• c: 10.7953 ± 0.0012 Å
• α: 95.936 ± 0.004°
• β: 94.797 ± 0.004°
• γ: 115.518 ± 0.003°
• Cell volume: 755.66 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No