Information card for entry 2016643

Structure parameters

• Common name: 2-phenyl-1-pyrroline
• Chemical name: 5-Phenyl-3,4-dihydro-2<i>H</i>-pyrrole
• Formula: C10 H11 N
• Calculated formula: C10 H11 N
• SMILES: N1=C(CCC1)c1ccccc1
• Title of publication: 5-Phenyl-3,4-dihydro-2<i>H</i>-pyrrole: the first example of a planar monosubstituted 1-pyrroline
• Authors of publication: Gomes, Clara S. B.; Figueira, Cláudia A.; Gomes, Pedro T.; Duarte, M. Teresa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o303 - o305
• a: 18.326 ± 0.003 Å
• b: 10.3875 ± 0.0014 Å
• c: 8.2618 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1572.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes