Information card for entry 4104890

Structure parameters

• Formula: C13 H14 Br N3 O3
• Calculated formula: C13 H14 Br N3 O3
• SMILES: Brc1cc(c(N2N=C([C@](C2=O)(C)CC)C)cc1)N(=O)=O
• Title of publication: A Concise Synthesis of Berkelic Acid Inspired by Combining the Natural Products Spicifernin and Pulvilloric Acid
• Authors of publication: Christopher F. Bender; Francis K. Yoshimoto; Christopher L. Paradise; Jef K. De Brabander
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 11350 - 11352
• a: 7.0684 ± 0.0007 Å
• b: 23.052 ± 0.0015 Å
• c: 18.1015 ± 0.0015 Å
• α: 90 ± 0.005°
• β: 90.643 ± 0.004°
• γ: 90 ± 0.005°
• Cell volume: 2949.3 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1396
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No