Information card for entry 2103886

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: 8.7038 ± 0.0014 Å
• b: 12.204 ± 0.003 Å
• c: 4.9747 ± 0.001 Å
• α: 93.021 ± 0.011°
• β: 90.616 ± 0.007°
• γ: 90.319 ± 0.01°
• Cell volume: 527.64 ± 0.19 ų
• Cell temperature: 98 K
• Ambient diffraction temperature: 98 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: 0.0468
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes