Information card for entry 1561050

Structure parameters

• Formula: C25 H21 Br N2 O2
• Calculated formula: C25 H21 Br N2 O2
• SMILES: Brc1ccc(cc1)[C@@]1(N(OC(=O)c2ccccc2)CCc2c1[nH]c1ccccc21)C
• Title of publication: Synthesis of Aza-Quaternary Centers via Pictet‒Spengler Reactions of Ketonitrones
• Authors of publication: Lynch-Colameta, Tessa; Greta, Sarah; Snyder, Scott A.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 9.8948 ± 0.0006 Å
• b: 10.3781 ± 0.0006 Å
• c: 20.5618 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2111.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No