Information card for entry 1515569

Structure parameters

• Formula: C22 H16 N2
• Calculated formula: C22 H16 N2
• SMILES: n1(c2c(cc3c4c(nc13)cccc4)cccc2)Cc1ccccc1
• Title of publication: Divergent reactions of indoles with aminobenzaldehydes: indole ring-opening vs. annulation and facile synthesis of neocryptolepine
• Authors of publication: Vecchione, Matthew K.; Sun, Aaron X.; Seidel, Daniel
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 2178
• a: 14.9876 ± 0.0013 Å
• b: 5.6399 ± 0.0005 Å
• c: 18.1283 ± 0.0016 Å
• α: 90°
• β: 94.317 ± 0.002°
• γ: 90°
• Cell volume: 1528 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0667
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No