Information card for entry 1503968

Structure parameters

• Formula: C12 H14 N2 O2
• Calculated formula: C12 H14 N2 O2
• SMILES: C1(=O)N(Nc2c1cccc2)CCOCC=C
• Title of publication: An oxazolo[3,2-b]indazole route to 1H-indazolones.
• Authors of publication: Oakdale, James S.; Solano, Danielle M.; Fettinger, James C.; Haddadin, Makhluf J.; Kurth, Mark J.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 2760 - 2763
• a: 11.2189 ± 0.001 Å
• b: 11.3198 ± 0.001 Å
• c: 8.7223 ± 0.0008 Å
• α: 90°
• β: 92.1671 ± 0.0015°
• γ: 90°
• Cell volume: 1106.9 ± 0.17 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No