Crystallography Open Database

Information card for entry 2103892

Preview

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	8.727 ± 0.0004 Å
b	12.601 ± 0.0013 Å
c	5.1459 ± 0.0003 Å
α	91.317 ± 0.009°
β	90.331 ± 0.011°
γ	89.001 ± 0.009°
Cell volume	565.65 ± 0.07 Å³
Cell temperature	354 K
Ambient diffraction temperature	354 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	0.1465
Residual factor for significantly intense reflections	0.1175
Weighted residual factors for significantly intense reflections	0.2594
Weighted residual factors for all reflections included in the refinement	0.2768
Goodness-of-fit parameter for all reflections included in the refinement	1.305
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Version history is temporarily not available due to server issues.