Information card for entry 2236520

Structure parameters

• Common name: 9-(2-carboxy-2-cyanovinyl) julolidine or CCVJ
• Chemical name: 2-Cyano-3-(2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-benzo[<i>ij</i>]quinolizin- 9-yl)prop-2-enoic acid dimethyl sulfoxide monosolvate
• Formula: C18 H22 N2 O3 S
• Calculated formula: C18 H22 N2 O3 S
• SMILES: CS(=O)C.N#C/C(=C\c1cc2CCCN3c2c(c1)CCC3)C(=O)O
• Title of publication: 2-Cyano-3-(2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-benzo[<i>ij</i>]quinolizin-9-yl)prop-2-enoic acid dimethyl sulfoxide monosolvate
• Authors of publication: Yennawar, Hemant; He, Gang; Rumble, Christopher; Maroncelli, Mark
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3204 - o3205
• a: 10.215 ± 0.003 Å
• b: 7.4588 ± 0.0019 Å
• c: 11.819 ± 0.003 Å
• α: 90°
• β: 100.17 ± 0.005°
• γ: 90°
• Cell volume: 886.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes