Information card for entry 7150793

Structure parameters

• Formula: C14 H12 N4 O3
• Calculated formula: C14 H12 N4 O3
• SMILES: c1(ccc(cc1)c1n2c(cn1)oc(C1CCC1)n2)N(=O)=O
• 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: 7.0096 ± 0.0002 Å
• b: 7.1705 ± 0.0003 Å
• c: 13.765 ± 0.0005 Å
• α: 104.93 ± 0.002°
• β: 92.086 ± 0.002°
• γ: 98.384 ± 0.002°
• Cell volume: 659.38 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.606
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No