Information card for entry 2209732

Structure parameters

• Chemical name: Diethyl pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
• Formula: C18 H17 N O4
• Calculated formula: C18 H17 N O4
• SMILES: c1(c(cn2ccc3c(c12)cccc3)C(=O)OCC)C(=O)OCC
• Title of publication: Diethyl pyrrolo[2,1-<i>a</i>]isoquinoline-1,2-dicarboxylate
• Authors of publication: Wei Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3376 - o3377
• a: 7.596 ± 0.0015 Å
• b: 9.92 ± 0.002 Å
• c: 11.451 ± 0.002 Å
• α: 92.27 ± 0.03°
• β: 98.09 ± 0.03°
• γ: 109.42 ± 0.03°
• Cell volume: 802.2 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0759
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes