Information card for entry 2017511

Structure parameters

• Chemical name: (3<i>Z</i>)-3-(1<i>H</i>-pyrrol-2-ylmethylidene)-1<i>H</i>-indol- 2(3<i>H</i>)-one
• Formula: C13 H10 N2 O
• Calculated formula: C13 H10 N2 O
• SMILES: C1(=O)/C(=C\c2ccc[nH]2)c2c(cccc2)N1
• 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: 14.6031 ± 0.0006 Å
• b: 6.2725 ± 0.0003 Å
• c: 22.6997 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2079.25 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes