Information card for entry 2103905
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
9.405 ± 0.002 Å
b
13.36 ± 0.0019 Å
c
5.1686 ± 0.0008 Å
α
93.609 ± 0.013°
β
98.144 ± 0.012°
γ
79.387 ± 0.01°
Cell volume
631.44 ± 0.19 Å3
Cell temperature
348 K
Ambient diffraction temperature
348 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
0.2108
Residual factor for significantly intense reflections
0.1401
Weighted residual factors for significantly intense reflections
0.3401
Weighted residual factors for all reflections included in the refinement
0.391
Goodness-of-fit parameter for all reflections included in the refinement
2.045
Diffraction radiation wavelength
0.71073 Å
Diffraction radiation type
MoKα
Has coordinates
Yes
Has disorder
No
Has Fobs
Yes
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