Information card for entry 8105441

Structure parameters

• Formula: C19 H18 N2 O3
• Calculated formula: C19 H18 N2 O3
• SMILES: O(c1c(C2[NH2+]CCc3c4ccccc4[nH]c23)cccc1)CC(=O)[O-]
• Title of publication: The crystal structure of 2-(2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)phenoxy)acetate, C19H18N2O3
• Authors of publication: Li-Hua, Wang; Xi-Shi, Tai
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 6
• Pages of publication: 1275 - 1276
• a: 12.6187 ± 0.0007 Å
• b: 9.4445 ± 0.0005 Å
• c: 13.7424 ± 0.0008 Å
• α: 90°
• β: 99.248 ± 0.005°
• γ: 90°
• Cell volume: 1616.49 ± 0.16 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0874
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2193
• Weighted residual factors for all reflections included in the refinement: 0.222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No