Information card for entry 7150552

Structure parameters

• Formula: C18 H17 N O
• Calculated formula: C18 H17 N O
• SMILES: O=C1N2C(c3c(Cc4c1cccc4)cccc3)CCC2
• 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: 9.3106 ± 0.0008 Å
• b: 10.415 ± 0.0009 Å
• c: 16.0747 ± 0.0014 Å
• α: 75.949 ± 0.001°
• β: 88.805 ± 0.001°
• γ: 63.586 ± 0.001°
• Cell volume: 1347.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No