Information card for entry 2103891
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
8.7503 ± 0.0015 Å
b
12.4205 ± 0.0013 Å
c
5.0998 ± 0.0003 Å
α
90.921 ± 0.008°
β
89.723 ± 0.012°
γ
89.714 ± 0.01°
Cell volume
554.18 ± 0.12 Å3
Cell temperature
352 K
Ambient diffraction temperature
352 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
0.1531
Residual factor for significantly intense reflections
0.109
Weighted residual factors for significantly intense reflections
0.3116
Weighted residual factors for all reflections included in the refinement
0.3573
Goodness-of-fit parameter for all reflections included in the refinement
2.279
Diffraction radiation wavelength
0.71073 Å
Diffraction radiation type
MoKα
Has coordinates
Yes
Has disorder
No
Has Fobs
Yes
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/2103891.html