Information card for entry 2214855

Structure parameters

• Chemical name: 3-ethyl 1-methyl pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate
• Formula: C17 H15 N O4
• Calculated formula: C17 H15 N O4
• SMILES: O(C(=O)c1cc(n2c1c1ccccc1cc2)C(=O)OCC)C
• Title of publication: 3-Ethyl 1-methyl pyrrolo[2,1-<i>a</i>]isoquinoline-1,3-dicarboxylate
• Authors of publication: Hoong-Kun Fun; Suchada Chantrapromma; Yun Liu; Jian-Hua Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3434 - o3434
• a: 20.5388 ± 0.0004 Å
• b: 4.455 ± 0.0001 Å
• c: 16.5764 ± 0.0005 Å
• α: 90°
• β: 114.955 ± 0.002°
• γ: 90°
• Cell volume: 1375.14 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes