Information card for entry 7105519

Structure parameters

• Formula: C19 H21 N O
• Calculated formula: C19 H21 N O
• SMILES: C(c1ccccc1)N1C(CC(=O)CCC1)c1ccccc1
• Title of publication: Gold-catalyzed efficient synthesis of azepan-4-ones via a two-step [5 + 2] annulation
• Authors of publication: Cui, Li; Ye, Longwu; Zhang, Liming
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 19
• Pages of publication: 3351 - 3353
• a: 5.7366 ± 0.0019 Å
• b: 10.508 ± 0.003 Å
• c: 13.624 ± 0.004 Å
• α: 109.154 ± 0.005°
• β: 91.003 ± 0.005°
• γ: 102.607 ± 0.005°
• Cell volume: 753.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0865
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No