Information card for entry 2103896

Structure parameters

• Chemical name: 1-ethyl-3-(4-methylpentanoyl)urea
• Formula: C9 H18 N2 O2
• Calculated formula: C9 H18 N2 O2
• SMILES: O=C(NC(=O)NCC)CCC(C)C
• Title of publication: Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method
• Authors of publication: Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: 404 - 415
• a: 8.67 ± 0.001 Å
• b: 12.5515 ± 0.0009 Å
• c: 5.149 ± 0.0005 Å
• α: 90.036 ± 0.007°
• β: 91.078 ± 0.004°
• γ: 88.834 ± 0.004°
• Cell volume: 560.11 ± 0.09 ų
• Cell temperature: 362 K
• Ambient diffraction temperature: 362 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: 0.1277
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.2883
• Weighted residual factors for all reflections included in the refinement: 0.3316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes