Information card for entry 7132263

Structure parameters

• Formula: C21 H13 Cl N2
• Calculated formula: C21 H13 Cl N2
• SMILES: Clc1ccc2c3c(nn(c4ccccc4)c3)c3ccccc3c2c1
• Title of publication: Transition Metal-Free and Temperature Dependent One-Pot Access to Phenanthrene-Fused Heterocycles via 1,3-Dipolar Cycloaddition Pathway
• Authors of publication: Reddy, Mokilla Ramachandra; Eerappa , Rajakumara; Gedu, Satyanarayana
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 12.556 ± 0.004 Å
• b: 4.0074 ± 0.0012 Å
• c: 30.397 ± 0.007 Å
• α: 90°
• β: 96.54 ± 0.008°
• γ: 90°
• Cell volume: 1519.5 ± 0.8 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1257
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No