Information card for entry 4026362

Structure parameters

• Formula: C20 H20 N2 O
• Calculated formula: C20 H20 N2 O
• SMILES: C1CCc2ccccc2C1=N/N=C/C=C/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: 12.694 ± 0.0001 Å
• b: 16.2992 ± 0.0001 Å
• c: 8.3872 ± 0.0001 Å
• α: 90°
• β: 107.456 ± 0.001°
• γ: 90°
• Cell volume: 1655.41 ± 0.03 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: 0.0573
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No