Information card for entry 1540739

Structure parameters

• Formula: C25 H28 Br N
• Calculated formula: C25 H28 Br N
• SMILES: Brc1ccc(/N=C/c2ccc(cc2)CCCCCCCC)c2c1cccc2
• 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: 7.8355 ± 0.0004 Å
• b: 11.0538 ± 0.0006 Å
• c: 12.4164 ± 0.0007 Å
• α: 101.799 ± 0.0005°
• β: 91.9711 ± 0.0006°
• γ: 102.741 ± 0.0006°
• Cell volume: 1023.2 ± 0.1 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0225
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No