Information card for entry 1507182

Structure parameters

• Formula: C11 H11 N3 O2
• Calculated formula: C11 H11 N3 O2
• SMILES: N1(CCCC1)c1c(cc(N(=O)=O)cc1)C#N
• 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: 7.5423 ± 0.0007 Å
• b: 16.3967 ± 0.0015 Å
• c: 8.2715 ± 0.0007 Å
• α: 90°
• β: 98.206 ± 0.004°
• γ: 90°
• Cell volume: 1012.45 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0543
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.227
• Weighted residual factors for all reflections included in the refinement: 0.2362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No