Information card for entry 4022092

Structure parameters

• Formula: C26 H30 Br2 N2 O3
• Calculated formula: C26 H30 Br2 N2 O3
• SMILES: Brc1ccc([C@@H]2[C@H](CC[C@H]3C(=O)N4[C@H](C(=O)N23)CC[C@@H]([C@H]4c2ccc(Br)cc2)C)C)cc1.O
• Title of publication: Convergent Synthesis of Complex Diketopiperazines Derived from Pipecolic Acid Scaffolds and Parallel Screening against GPCR Targets
• Authors of publication: Sivaraman Dandapani; Ping Lan; Aaron B. Beeler; Scott Beischel; Athier Abbas; Bryan L. Roth; John A. Porco, Jr.; James S. Panek
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8934 - 8945
• a: 6.9396 ± 0.0004 Å
• b: 6.9396 ± 0.0004 Å
• c: 50.665 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2439.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No