Information card for entry 1540738

Structure parameters

• Formula: C33 H24 Br N3 O
• Calculated formula: C33 H24 Br N3 O
• SMILES: Brc1cc2c(cc(nc2c2c1cccc2)c1ccccc1)c1ccc(NC(=O)C)c2ccccc12.N#CC
• Title of publication: An Aza-Diels-Alder Approach to Crowded Benzoquinolines.
• Authors of publication: Mazaheripour, Amir; Dibble, David J.; Umerani, Mehran J.; Park, Young S.; Lopez, Robert; Laidlaw, Dylan; Vargas, Eriberto; Ziller, Joseph W.; Gorodetsky, Alon A.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 2
• Pages of publication: 156 - 159
• a: 11.0816 ± 0.0006 Å
• b: 26.6736 ± 0.0015 Å
• c: 9.2178 ± 0.0005 Å
• α: 90°
• β: 107.909 ± 0.001°
• γ: 90°
• Cell volume: 2592.6 ± 0.2 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0329
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0722
• 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