Information card for entry 7204761

Structure parameters

• Formula: C12 H14 N2 O2
• Calculated formula: C12 H14 N2 O2
• SMILES: O=C(N1N=C(CC1(O)c1ccccc1)C)C
• Title of publication: Solventless syntheses of pyrazole derivativesElectronic supplementary information (ESI) available: analytical and spectroscopic data. See http://www.rsc.org/suppdata/gc/b3/b312833d/
• Authors of publication: Wang, Zhong-Xia; Qin, Hua-Li
• Journal of publication: Green Chemistry
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 90
• a: 19.764 ± 0.009 Å
• b: 8.877 ± 0.004 Å
• c: 15.763 ± 0.007 Å
• α: 90°
• β: 117.617 ± 0.007°
• γ: 90°
• Cell volume: 2450.5 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No