Information card for entry 8104990

Structure parameters

• Formula: C20 H22 N2 O4
• Calculated formula: C20 H22 N2 O4
• SMILES: O=C(c1ccc(OCC(=O)[O-])cc1)C.[nH]1cc(CC[NH3+])c2c1cccc2
• Title of publication: Crystal structure of 2-(1H-indol-3-yl)ethan-1-aminium 2-(4-acetylphenoxy)acetate, C20H22N2O4
• Authors of publication: Yi-Min, Feng; Xi-Shi, Tai
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 1
• Pages of publication: 165 - 167
• a: 18.1092 ± 0.0012 Å
• b: 8.4026 ± 0.0006 Å
• c: 11.6983 ± 0.0008 Å
• α: 90°
• β: 92.582 ± 0.007°
• γ: 90°
• Cell volume: 1778.3 ± 0.2 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 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: 0.0617
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No