Information card for entry 7153844

Structure parameters

• Formula: C20 H18 N2 O5 S
• Calculated formula: C20 H18 N2 O5 S
• SMILES: S(=O)(=O)(NC(c1ccccc1)/C(=C\c1occc1)N(=O)=O)c1ccc(cc1)C
• Title of publication: Synthesis and anticancer activity studies of alpha-aminoalkylated conjugated nitroalkenes.
• Authors of publication: Rastogi, Namrata; Mohan, Renu; Panda, Dulal; Mobin, Shaikh M.; Namboothiri, Irishi N. N.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 17
• Pages of publication: 3211 - 3214
• a: 8.8738 ± 0.0008 Å
• b: 12.5069 ± 0.0013 Å
• c: 17.5191 ± 0.0011 Å
• α: 96.519 ± 0.006°
• β: 92.166 ± 0.006°
• γ: 96.945 ± 0.008°
• Cell volume: 1915 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1953
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7151271
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No