Information card for entry 1507179

Structure parameters

• Formula: C12 H15 Br N2 O
• Calculated formula: C12 H15 Br N2 O
• SMILES: [Br-].Oc1c2cn3[n+](c2cc(c1)C)CCCC3
• 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: 6.7576 ± 0.0003 Å
• b: 10.2462 ± 0.0004 Å
• c: 34.321 ± 0.0015 Å
• α: 90°
• β: 92.832 ± 0.002°
• γ: 90°
• Cell volume: 2373.47 ± 0.17 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1821
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No