Information card for entry 4027384

Structure parameters

• Formula: C22 H29 Br N2 O2
• Calculated formula: C22 H29 Br N2 O2
• SMILES: Brc1ccccc1C[C@H](NO)[C@H](Nc1ccc(OC)cc1)C1CCCCC1.Brc1ccccc1C[C@@H](NO)[C@@H](Nc1ccc(OC)cc1)C1CCCCC1
• Title of publication: Reductive Nitro-Mannich Route for the Synthesis of 1,2-Diamine Containing Indolines and Tetrahydroquinolines
• Authors of publication: James C. Anderson; Adam Noble; Derek A. Tocher
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6703 - 6727
• a: 9.6156 ± 0.0018 Å
• b: 10.448 ± 0.002 Å
• c: 12.197 ± 0.002 Å
• α: 86.817 ± 0.003°
• β: 74.115 ± 0.003°
• γ: 62.824 ± 0.003°
• Cell volume: 1045 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0798
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No