Information card for entry 4026363

Structure parameters

• Formula: C20 H17 N O
• Calculated formula: C20 H17 N O
• SMILES: n1ccc(c2CCc3ccccc3c12)c1ccc(cc1)OC
• Title of publication: Cyclization Reactions of 3,4-Diazaheptatrienyl Metal Compounds. Pyridines from an Anionic Analogue of the Fischer Indole Synthesis: Experiment and Theory
• Authors of publication: Tillmann Kleine; Roland Fröhlich; Birgit Wibbeling; Ernst-Ulrich Würthwein
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 4591 - 4599
• a: 9.1095 ± 0.0002 Å
• b: 12.3586 ± 0.0003 Å
• c: 13.9132 ± 0.0003 Å
• α: 90°
• β: 108.701 ± 0.001°
• γ: 90°
• Cell volume: 1483.66 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No