Information card for entry 2022841

Structure parameters

• Chemical name: 6-Methoxy-1,2,3,4-tetrahydrocarbazole
• Formula: C13 H15 N O
• Calculated formula: C13 H15 N O
• 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: 20.513 ± 0.002 Å
• b: 5.6374 ± 0.0006 Å
• c: 18.783 ± 0.002 Å
• α: 90°
• β: 100.757 ± 0.002°
• γ: 90°
• Cell volume: 2133.9 ± 0.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes