Information card for entry 7056111

Structure parameters

• Common name: Nitrochalcone
• Chemical name: (E)-3-(4-(bis(2-chloroethyl)amino)phenyl)-1-(4-nitrophenyl)prop-2-en-1-one
• Formula: C19 H18 Cl2 N2 O3
• Calculated formula: C19 H18 Cl2 N2 O3
• SMILES: C(CN(CCCl)c1ccc(cc1)/C=C/C(=O)c1ccc(cc1)N(=O)=O)Cl
• Title of publication: Design and in vitro biological evaluation of substituted chalcones synthesized from Nitrogen mustards as potent microtubule targeted anticancer agents
• Authors of publication: Xavier, Janet Sabina; Karthikeyan, J.; Velmurugan, Gunasekaran; Manoharan, Muthu Tamizh; Shetty, A. Nityananda
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 10
• Pages of publication: 4096 - 4109
• a: 8.0622 ± 0.0005 Å
• b: 9.3324 ± 0.0006 Å
• c: 12.5869 ± 0.0008 Å
• α: 78.365 ± 0.003°
• β: 81.741 ± 0.004°
• γ: 81.832 ± 0.004°
• Cell volume: 911.68 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0792
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1984
• Weighted residual factors for all reflections included in the refinement: 0.2187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No