Information card for entry 7150550

Structure parameters

• Formula: C16 H21 N O3
• Calculated formula: C16 H21 N O3
• SMILES: N12C(=O)CCCc3c(OC)ccc(OC)c3C1CCC2
• 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: 8.3607 ± 0.0011 Å
• b: 9.2365 ± 0.0013 Å
• c: 10.0371 ± 0.0014 Å
• α: 65.628 ± 0.002°
• β: 77.548 ± 0.002°
• γ: 75.07 ± 0.002°
• Cell volume: 676.91 ± 0.16 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: 0.052
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No