Information card for entry 7153693

Structure parameters

• Formula: C21 H14 Br N O
• Calculated formula: C21 H14 Br N O
• SMILES: c1(ccc(cc1)Br)C1OC(/C2=C(C=1)c1ccccc1CC2)=C\C#N
• Title of publication: Microwave assisted base dependent regioselective synthesis of partially reduced chromenes, isochromenes and phenanthrenes.
• Authors of publication: Yadav, Pratik; Singh, Surjeet; Sahu, Satya Narayan; Hussain, Firasat; Pratap, Ramendra
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 2228 - 2234
• a: 7.3715 ± 0.0004 Å
• b: 9.3781 ± 0.0007 Å
• c: 12.8371 ± 0.0012 Å
• α: 96.36 ± 0.007°
• β: 99.202 ± 0.007°
• γ: 111.905 ± 0.006°
• Cell volume: 798.57 ± 0.12 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.2085
• Weighted residual factors for all reflections included in the refinement: 0.2198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No