Information card for entry 2016111

Structure parameters

• Chemical name: (E)-methyl 2-[(1,4-di-p-tosyl-1,2,3,4-tetrahydroquinoxalin-2-ylidene)methyl]benzoate
• Formula: C31 H28 N2 O6 S2
• Calculated formula: C31 H28 N2 O6 S2
• SMILES: S(=O)(=O)(N1c2ccccc2N(S(=O)(=O)c2ccc(cc2)C)CC\1=C/c1ccccc1C(=O)OC)c1ccc(cc1)C
• Title of publication: Two (<i>E</i>)-2-arylidene-1,4-di-<i>p</i>-tosyl-1,2,3,4-tetrahydroquinoxaline compounds: supramolecular frameworks built with C—H···O and C—H···π(arene) hydrogen bonds and π‒π stacking interactions
• Authors of publication: Soumen Ghosh; Rupa Mukhopadhyay; Madeleine Helliwell; Alok K. Mukherjee
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o496 - o500
• a: 10.1431 ± 0.0007 Å
• b: 11.7721 ± 0.0004 Å
• c: 11.8879 ± 0.0009 Å
• α: 101.093 ± 0.001°
• β: 103.928 ± 0.002°
• γ: 91.248 ± 0.003°
• Cell volume: 1348.55 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes