Information card for entry 2234995

Structure parameters

• Chemical name: 8-Bromo-3-(cyclopropanylcarbonyl)-5-methylindolizine-1-carbonitrile
• Formula: C14 H11 Br N2 O
• Calculated formula: C14 H11 Br N2 O
• SMILES: Brc1c2n(c(C(=O)C3CC3)cc2C#N)c(cc1)C
• Title of publication: 8-Bromo-3-(cyclopropanylcarbonyl)-5-methylindolizine-1-carbonitrile
• Authors of publication: Fan, Dahe; Tang, Fan; Wang, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1897
• a: 8.3443 ± 0.0007 Å
• b: 14.5827 ± 0.0013 Å
• c: 16.9132 ± 0.0014 Å
• α: 70.418 ± 0.004°
• β: 88.849 ± 0.004°
• γ: 76.833 ± 0.004°
• Cell volume: 1884.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes