Information card for entry 2103888

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: 8.7817 ± 0.0018 Å
• b: 12.381 ± 0.002 Å
• c: 5.1113 ± 0.0011 Å
• α: 92.491 ± 0.008°
• β: 90.164 ± 0.009°
• γ: 89.589 ± 0.009°
• Cell volume: 555.19 ± 0.19 ų
• Cell temperature: 328 K
• Ambient diffraction temperature: 328 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: 0.0738
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes