Crystallography Open Database

Information card for entry 2203386

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Structure parameters

Common name	2-[(2-ethoxy-3,4-dioxocyclobut-1-en-1-yl)amino]-3-phenylpropaneamide
Chemical name	2-[(2-ethoxy-3,4-dioxocyclobut-1-en-1-yl)amino]-3-phenylpropaneamide
Formula	C15 H27 N2 O4.5
Calculated formula	C15 H17 N2 O4.5
SMILES	c1ccccc1C[C@H](C(=O)N)NC1=C(C(=O)C1=O)OCC.O
Title of publication	(<i>R</i>)-2-[(2-Ethoxy-3,4-dioxocyclobut-1-en-1-yl)amino]-3-phenylpropanamide hemihydrate
Authors of publication	Kolev, Tsonko; Petrova, Rosica; Spiteller, Michael
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	4
Pages of publication	o634 - o636
a	9.244 ± 0.003 Å
b	12.115 ± 0.003 Å
c	14.2116 ± 0.0019 Å
α	90°
β	95.78 ± 0.02°
γ	90°
Cell volume	1583.5 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.106
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	0.888
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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