Information card for entry 7132264

Structure parameters

• Formula: C18 H14 N2 O2
• Calculated formula: C18 H14 N2 O2
• SMILES: n1(nc2c3c(c4c(c2c1C(=O)OC)cccc4)cccc3)C
• 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: 8.8096 ± 0.0004 Å
• b: 10.4907 ± 0.0005 Å
• c: 16.233 ± 0.0007 Å
• α: 94.848 ± 0.002°
• β: 105.562 ± 0.001°
• γ: 90.87 ± 0.002°
• Cell volume: 1438.95 ± 0.11 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1215
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.2103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No