Information card for entry 7153425

Structure parameters

• Formula: C11 H8 N4 O
• Calculated formula: C11 H8 N4 O
• SMILES: CC(=O)c1cc2ccccc2n2nnnc12
• Title of publication: 3-Hydroxypyrrolo[2,3-b]pyridine and related compounds - indoxyl analogues with fused electron deficient rings.
• Authors of publication: Gaywood, Alexander P.; McNab, Hamish
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 22
• Pages of publication: 5166 - 5173
• a: 9.64 ± 0.0004 Å
• b: 5.6225 ± 0.0002 Å
• c: 17.8376 ± 0.0007 Å
• α: 90°
• β: 100.381 ± 0.002°
• γ: 90°
• Cell volume: 950.99 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0578
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No