Information card for entry 4027677

Structure parameters

• Common name: arx
• Chemical name: 3,4,5,6-tetrahydro-1H-benzo[b]azocin-2-one
• Formula: C11 H13 N O
• Calculated formula: C11 H13 N O
• SMILES: N1c2ccccc2CCCCC1=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: 13.1243 ± 0.0004 Å
• b: 4.763 ± 0.0001 Å
• c: 15.8937 ± 0.0006 Å
• α: 90°
• β: 111.415 ± 0.001°
• γ: 90°
• Cell volume: 924.94 ± 0.05 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: 0.0506
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No