Information card for entry 1542637

Structure parameters

• Formula: C33 H26 Br N3 O
• Calculated formula: C33 H26 Br N3 O
• SMILES: Brc1ccc2c(c1)c1C(=O)N(C(=N\c3c(cccc3C)C)\c1c(c1ccccc1)n2)c1c(cccc1C)C
• Title of publication: Temperature-Dependent Double Isocyanide Insertion Reaction To Construct a Polycyclic Skeleton.
• Authors of publication: Tian, Yaming; Tian, Lumin; Li, Chunju; Jia, Xueshun; Li, Jian
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 840 - 843
• a: 7.873 ± 0.0019 Å
• b: 11.346 ± 0.003 Å
• c: 15.84 ± 0.004 Å
• α: 80.449 ± 0.003°
• β: 77.035 ± 0.002°
• γ: 74.443 ± 0.003°
• Cell volume: 1319.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0447
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No