Information card for entry 2210586

Structure parameters

• Chemical name: Methyl pyrrolo[2,1-a]isoquinoline-1-carboxylate
• Formula: C14 H11 N O2
• Calculated formula: C14 H11 N O2
• SMILES: O(C(=O)c1ccn2ccc3ccccc3c12)C
• Title of publication: Methyl pyrrolo[2,1-<i>a</i>]isoquinoline-1-carboxylate
• Authors of publication: Wei Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4556 - o4557
• a: 9.8733 ± 0.0001 Å
• b: 6.9155 ± 0.0001 Å
• c: 15.7532 ± 0.0002 Å
• α: 90°
• β: 97.283 ± 0.001°
• γ: 90°
• Cell volume: 1066.93 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes