Information card for entry 4513957

Structure parameters

• Formula: C24 H31 Cl2 N5 O2
• Calculated formula: C24 H31 Cl2 N5 O2
• SMILES: c1ccccc1CN(C)c1c(cc(C(=O)N2CC[NH2+]CC2)n[nH+]1)Cc1ccccc1.[Cl-].[Cl-].O
• Title of publication: Synthesis of Pyridazine-Based α-Helix Mimetics.
• Authors of publication: Londregan, Allyn T.; Piotrowski, David W.; Wei, Liuqing
• Journal of publication: ACS combinatorial science
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 10
• Pages of publication: 651 - 654
• a: 11.3607 ± 0.0007 Å
• b: 30.338 ± 0.002 Å
• c: 8.2619 ± 0.0006 Å
• α: 90°
• β: 102.399 ± 0.004°
• γ: 90°
• Cell volume: 2781.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No