Information card for entry 4115290

Structure parameters

• Formula: C26 H16 Br2 F N3 O4
• Calculated formula: C26 H16 Br2 F N3 O4
• SMILES: BrC1=CC(=O)C2=C(C1=O)C[C@H]1N3N(C(=O)N(C3=O)c3ccccc3)CC=C1[C@@H]2c1cc(Br)c(F)cc1.BrC1=CC(=O)C2=C(C1=O)C[C@@H]1N3N(C(=O)N(C3=O)c3ccccc3)CC=C1[C@H]2c1cc(Br)c(F)cc1
• Title of publication: Skeletal Diversity via a Branched Pathway: Efficient Synthesis of 29400 Discrete, Polycyclic Compounds and Their Arraying into Stock Solutions
• Authors of publication: Ohyun Kwon; Seung Bum Park; Stuart L. Schreiber
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 13402 - 13404
• a: 10.4042 ± 0.0006 Å
• b: 10.9633 ± 0.0007 Å
• c: 11.9333 ± 0.0007 Å
• α: 87.657 ± 0.001°
• β: 71.839 ± 0.001°
• γ: 69.444 ± 0.001°
• Cell volume: 1207.41 ± 0.13 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No