Information card for entry 2003032

Structure parameters

• Chemical name: (Z)-3-[3-(3,5-dichloro-2,4,6-trimethylphenyl)isoxazol-4-yl]but-2-enal (ethoxycarbonyl)hydrazone - ethyl acetate solvate
• Formula: C20.36 H23.72 Cl2 N3 O3.68
• Calculated formula: C20 H26 Cl2 N3 O3
• Title of publication: Energetic Study of the Disordered Solvent in the Crystal Structure of an Isoxazole Derivative
• Authors of publication: Pani, M.; Carnasciali, M. M.; Mugnoli, A.; Beltrame, P.; Cadoni, E.; Gelli, G.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 872 - 876
• a: 8.23 ± 0.005 Å
• b: 35.82 ± 0.01 Å
• c: 8.042 ± 0.002 Å
• α: 90°
• β: 103.11 ± 0.03°
• γ: 90°
• Cell volume: 2309 ± 1.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.228
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes