Information card for entry 7150792

Structure parameters

• Formula: C16 H11 N3 O
• Calculated formula: C16 H11 N3 O
• SMILES: c1ccccc1c1ncc2n1nc(c1ccccc1)o2
• Title of publication: Robust preparation of novel imidazo[5,1-b][1,3,4]oxadiazoles
• Authors of publication: Tran, Tuan P.; Patel, Nandini; Samas, Brian; Schwarz, Jacob B.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 24
• Pages of publication: 5063 - 5066
• a: 5.6393 ± 0.0002 Å
• b: 11.9631 ± 0.0004 Å
• c: 38.0483 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2566.87 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No