Information card for entry 2017515

Structure parameters

• Chemical name: 3-(1-methylethylidene)-2-oxo-2,3-dihydro-1<i>H</i>-indole-1-carboxylate
• Formula: C13 H13 N O3
• Calculated formula: C13 H13 N O3
• SMILES: COC(=O)N1c2ccccc2C(=C(C)C)C1=O
• Title of publication: Seven 3-methylidene-1<i>H</i>-indol-2(3<i>H</i>)-ones related to the multiple-receptor tyrosine kinase inhibitor sunitinib
• Authors of publication: Spencer, John; Chowdhry, Babur Z.; Hamid, Samiyah; Mendham, Andrew P.; Male, Louise; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o71 - o78
• a: 10.6939 ± 0.0002 Å
• b: 17.2595 ± 0.0004 Å
• c: 12.7714 ± 0.0003 Å
• α: 90°
• β: 108.322 ± 0.001°
• γ: 90°
• Cell volume: 2237.73 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0723
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes