Information card for entry 2103904

Structure parameters

• Chemical name: 1-(4-methylpentanoyl)-3-propylurea
• Formula: C10 H20 N2 O2
• Calculated formula: C10 H20 N2 O2
• SMILES: O=C(NC(=O)NCCC)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: 9.547 ± 0.004 Å
• b: 13.688 ± 0.006 Å
• c: 5.1166 ± 0.0016 Å
• α: 90.902 ± 0.014°
• β: 97.109 ± 0.008°
• γ: 80.47 ± 0.02°
• Cell volume: 654.3 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.1872
• Residual factor for significantly intense reflections: 0.1166
• Weighted residual factors for significantly intense reflections: 0.3131
• Weighted residual factors for all reflections included in the refinement: 0.3767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes