Information card for entry 2226293

Structure parameters

• Chemical name: Methyl 3-(1<i>H</i>-indole-3-carboxamido)propionate hemihydrate
• Formula: C13 H15 N2 O3.5
• Calculated formula: C13 H15 N2 O3.5
• SMILES: c1c(c2ccccc2[nH]1)C(=O)NCCC(=O)OC.O
• Title of publication: Methyl 3-(1<i>H</i>-indole-3-carboxamido)propionate hemihydrate
• Authors of publication: Huang, Gang; Xu, Xing Yan; Zeng, Xiang Chao; Zheng, Le; Li, Kai Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1472
• a: 10.822 ± 0.0013 Å
• b: 9.7668 ± 0.0012 Å
• c: 23.623 ± 0.003 Å
• α: 90°
• β: 92.422 ± 0.002°
• γ: 90°
• Cell volume: 2494.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes