Information card for entry 7151996

Structure parameters

• Formula: C21 H14 N2
• Calculated formula: C21 H14 N2
• SMILES: n12c3ccccc3cnc1c(c1c2cccc1)c1ccccc1
• Title of publication: Unprecedented intramolecular [3 + 2] cycloadditions of azido-ketenimines and azido-carbodiimides. Synthesis of indolo[1,2-a]quinazolines and tetrazolo[5,1-b]quinazolines.
• Authors of publication: Alajarin, Mateo; Bonillo, Baltasar; Ortin, Maria-Mar; Orenes, Raul-Angel; Vidal, Angel
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 19
• Pages of publication: 6741 - 6749
• a: 27.199 ± 0.003 Å
• b: 6.8079 ± 0.0008 Å
• c: 16.539 ± 0.002 Å
• α: 90°
• β: 107.39 ± 0.002°
• γ: 90°
• Cell volume: 2922.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No