Information card for entry 4516155

Structure parameters

• Formula: C21 H17 Cl2 N O2
• Calculated formula: C21 H17 Cl2 N O2
• SMILES: Clc1ccc(cc1)C(Nc1ccc(Cl)cc1)CC(=O)c1ccc(O)cc1
• Title of publication: Pharmacophore Modeling, Synthesis, and Antibacterial Evaluation of Chalcones and Derivatives.
• Authors of publication: Zhang, Mingming; Prior, Allan M.; Maddox, Marcus M.; Shen, Wan-Jou; Hevener, Kirk E.; Bruhn, David F.; Lee, Robin B.; Singh, Aman P.; Reinicke, Justin; Simmons, Charles J.; Hurdle, Julian G.; Lee, Richard E.; Sun, Dianqing
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 18343 - 18360
• a: 16.4194 ± 0.0007 Å
• b: 10.6606 ± 0.0005 Å
• c: 11.1508 ± 0.0004 Å
• α: 90°
• β: 107.03 ± 0.003°
• γ: 90°
• Cell volume: 1866.26 ± 0.14 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections included in the refinement: 0.0483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No