Information card for entry 2231102

Structure parameters

• Chemical name: Methyl 3-(1<i>H</i>-indol-3-yl)propanoate
• Formula: C12 H13 N O2
• Calculated formula: C12 H13 N O2
• SMILES: O=C(OC)CCc1c2ccccc2[nH]c1
• Title of publication: Methyl 3-(1<i>H</i>-indol-3-yl)propanoate
• Authors of publication: Hou, Rui-Bin; Li, Dong-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2121
• a: 6.893 ± 0.005 Å
• b: 9.146 ± 0.008 Å
• c: 18.052 ± 0.01 Å
• α: 90°
• β: 111.27 ± 0.03°
• γ: 90°
• Cell volume: 1060.5 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0891
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes