Information card for entry 2215603

Structure parameters

• Chemical name: 3-Benzoyl-1-[(4-methylphenyl)sulfonyl]-1a,2,3,7 b-tetrahydro-1<i>H</i>-azireno [2,3-<i>c</i>]quinoline-2-carbonitrile
• Formula: C24 H19 N3 O3 S
• Calculated formula: C24 H19 N3 O3 S
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H](N(c3c([C@@H]12)cccc3)C(=O)c1ccccc1)C#N)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H]2[C@H](N(c3c([C@H]12)cccc3)C(=O)c1ccccc1)C#N)c1ccc(cc1)C
• Title of publication: 3-Benzoyl-1-[(4-methylphenyl)sulfonyl]-1a,2,3,7b-tetrahydro-1<i>H</i>-azireno[2,3-<i>c</i>]quinoline-2-carbonitrile
• Authors of publication: Evain, Michel; Jean-Gérard, Ludivine; Collet, Sylvain; Guingant, André
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4023 - o4023
• a: 8.7215 ± 0.0005 Å
• b: 12.1042 ± 0.0004 Å
• c: 12.4678 ± 0.0007 Å
• α: 64.267 ± 0.003°
• β: 69.759 ± 0.005°
• γ: 87.895 ± 0.003°
• Cell volume: 1102.36 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 2.06
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No