Information card for entry 1507180

Structure parameters

• Formula: C9 H10 Br2 N2 O2
• Calculated formula: C9 H10 Br2 N2 O2
• SMILES: Brc1c(N(C)C)c(/C=N/O)c(O)c(Br)c1
• Title of publication: Synthesis of fused indazole ring systems and application to nigeglanine hydrobromide.
• Authors of publication: Sather, Aaron C.; Berryman, Orion B.; Rebek, Jr, Julius
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 1600 - 1603
• a: 6.6859 ± 0.0004 Å
• b: 15.6593 ± 0.001 Å
• c: 10.898 ± 0.0007 Å
• α: 90°
• β: 97.943 ± 0.002°
• γ: 90°
• Cell volume: 1130.04 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No