Information card for entry 2103897
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
8.7109 ± 0.0012 Å
b
12.6454 ± 0.001 Å
c
5.1787 ± 0.0006 Å
α
90.134 ± 0.007°
β
90.557 ± 0.004°
γ
88.953 ± 0.004°
Cell volume
570.32 ± 0.11 Å3
Cell temperature
364 K
Ambient diffraction temperature
364 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
0.1327
Residual factor for significantly intense reflections
0.0914
Weighted residual factors for significantly intense reflections
0.2586
Weighted residual factors for all reflections included in the refinement
0.3005
Goodness-of-fit parameter for all reflections included in the refinement
1.054
Diffraction radiation wavelength
0.71073 Å
Diffraction radiation type
MoKα
Has coordinates
Yes
Has disorder
No
Has Fobs
Yes
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https://www.crystallography.net/2103897.html