Information card for entry 2220484

Structure parameters

• Chemical name: (<i>Z</i>)-Methyl 4-({3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-1<i>H</i>- indol-1-yl}methyl)benzoate
• Formula: C21 H17 N3 O4
• Calculated formula: C21 H17 N3 O4
• SMILES: n1(cc(c2c1cccc2)/C=C/1NC(=O)NC1=O)Cc1ccc(cc1)C(=O)OC
• Title of publication: (<i>Z</i>)-Methyl 4-({3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-1<i>H</i>-indol-1-yl}methyl)benzoate
• Authors of publication: Penthala, Narsimha Reddy; Reddy, Thirupathi Reddy Yerram; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o62 - o63
• a: 7.639 ± 0.0001 Å
• b: 8.0013 ± 0.0001 Å
• c: 15.0405 ± 0.0003 Å
• α: 91.9853 ± 0.0009°
• β: 96.2291 ± 0.0009°
• γ: 104.424 ± 0.0009°
• Cell volume: 883.25 ± 0.02 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes