Information card for entry 2227578

Structure parameters

• Chemical name: 3-(2,5-Dimethylfuran-3-yl)-1<i>H</i>-pyrazol-5-ol–ethyl 3-(propan-2-ylidene)carbazate (1/1)
• Formula: C15 H22 N4 O4
• Calculated formula: C15 H22 N4 O4
• SMILES: o1c(cc(c2[nH]nc(O)c2)c1C)C.O(CC)C(=O)NN=C(C)C
• Title of publication: 3-(2,5-Dimethylfuran-3-yl)-1<i>H</i>-pyrazol-5-ol–ethyl 3-(propan-2-ylidene)carbazate (1/1)
• Authors of publication: Shahani, Tara; Fun, Hoong-Kun; Ragavan, R. Venkat; Vijayakumar, V.; Sarveswari, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o3020 - o3021
• a: 8.6988 ± 0.0017 Å
• b: 9.483 ± 0.0019 Å
• c: 11.837 ± 0.004 Å
• α: 107.293 ± 0.004°
• β: 100.354 ± 0.005°
• γ: 108.346 ± 0.003°
• Cell volume: 843.7 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0383
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes