Information card for entry 7220174

Structure parameters

• Formula: C30 H22 Cl2 N2 O
• Calculated formula: C30 H22 Cl2 N2 O
• SMILES: c1(ccc2c(c1)c(c1c(CCc3c1nc(cc3c1ccc(cc1)Cl)OCC)n2)c1ccccc1)Cl
• Title of publication: Unexpected regiospecific Michael addition Product: Synthesis of 5,6-dihydrobenzo[1,7] phenanthroline
• Authors of publication: Roopan, Selvaraj Mohana; Bharathi, Annadurai; Palaniraja, Jeyakannu; Anand, K.; Robert, Gengan
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.3697 ± 0.0002 Å
• b: 28.8078 ± 0.0005 Å
• c: 15.2132 ± 0.0003 Å
• α: 90°
• β: 98.413 ± 0.001°
• γ: 90°
• Cell volume: 4929.25 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0599
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No