Information card for entry 4027678

Structure parameters

• Common name: ar99
• Chemical name: 1,4,5,6-tetrahydro-2H-benzo[c]azocin-3-one
• Formula: C11 H13 N O
• Calculated formula: C11 H13 N O
• SMILES: N1Cc2ccccc2CCCC1=O
• Title of publication: Conformation of Eight-Membered Benzoannulated Lactams by Combined NMR and DFT Studies
• Authors of publication: Agnieszka Witosińska; Bogdan Musielak; Paweł Serda; Maria Owińska; Barbara Rys
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9784 - 9794
• a: 7.4984 ± 0.0001 Å
• b: 9.8472 ± 0.0001 Å
• c: 25.9083 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1913.02 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No