Information card for entry 7150551

Structure parameters

• Formula: C20 H21 N O
• Calculated formula: C20 H21 N O
• SMILES: N12CCC[C@H]1c1ccccc1[C@H](c1ccccc1)CCC2=O.N12CCC[C@@H]1c1ccccc1[C@@H](c1ccccc1)CCC2=O
• Title of publication: A facile synthesis of pyrrolo-(di)-benzazocinones via an intramolecular N-acyliminium ion cyclisation
• Authors of publication: King, Frank D.; Aliev, Abil E.; Caddick, Stephen; Tocher, Derek A.; Courtier-Murias, Denis
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 167 - 177
• a: 7.6569 ± 0.0008 Å
• b: 9.6582 ± 0.0011 Å
• c: 20.404 ± 0.002 Å
• α: 90°
• β: 90.423 ± 0.002°
• γ: 90°
• Cell volume: 1508.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0473
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No