Information card for entry 2022840

Structure parameters

• Chemical name: 9-Methoxy-3,4,5,6-tetrahydro-1<i>H</i>-benzo[<i>b</i>]azonine-2,7-dione
• Formula: C13 H15 N O3
• Calculated formula: C13 H15 N O3
• SMILES: O=C1Nc2c(C(=O)CCCC1)cc(OC)cc2
• Title of publication: Spectroscopic, crystallographic, and Hirshfeld surface characterization of nine-membered-ring-containing 9-methoxy-3,4,5,6-tetrahydro-1H-benzo[b]azonine-2,7-dione and its parent tetrahydrocarbazole
• Authors of publication: Flores, Maritza J.; Mai, Brandon; Tanski, Joseph M.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 9
• a: 16.0139 ± 0.0008 Å
• b: 8.2743 ± 0.0004 Å
• c: 8.5596 ± 0.0004 Å
• α: 90°
• β: 96.484 ± 0.001°
• γ: 90°
• Cell volume: 1126.92 ± 0.09 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0559
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes