Information card for entry 2203355

Structure parameters

• Chemical name: 3-[2-(N,N-Diethylamino)glyoxyloyl]-1H-indol-4-yl acetate monohydrate
• Formula: C16 H20 N2 O5
• Calculated formula: C16 H20 N2 O5
• SMILES: O(C(=O)C)c1cccc2[nH]cc(c12)C(=O)C(=O)N(CC)CC.O
• Title of publication: 3-[2-(<i>N</i>,<i>N</i>-Diethylamino)glyoxyloyl]-1<i>H</i>-indol-4-yl acetate monohydrate
• Authors of publication: Wu, Hai-Qiang; Zhou, Jin-Lin; Huang, Zhi-Shu; Gu, Lian-Quan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o337 - o338
• a: 12.646 ± 0.002 Å
• b: 10.518 ± 0.001 Å
• c: 12.904 ± 0.002 Å
• α: 90°
• β: 98.703 ± 0.002°
• γ: 90°
• Cell volume: 1696.6 ± 0.4 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes