Information card for entry 4030558

Structure parameters

• Formula: C19 H14 Br N3 O2
• Calculated formula: C19 H14 Br N3 O2
• SMILES: Brc1ccc(n2c(=O)c3c(c(c2N)C#N)c2c(C3)cccc2)cc1.O
• Title of publication: Multicomponent Strategy to Indeno[2,1-c]pyridine and Hydroisoquinoline Derivatives through Cleavage of Carbon-Carbon Bond.
• Authors of publication: Feng, Xian; Wang, Jian-Jun; Xun, Zhan; Huang, Zhi-Bin; Shi, Da-Qing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 2
• Pages of publication: 1025
• a: 13.3184 ± 0.0013 Å
• b: 7.1606 ± 0.0005 Å
• c: 17.5832 ± 0.0018 Å
• α: 90°
• β: 94.31 ± 0.001°
• γ: 90°
• Cell volume: 1672.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1494
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No