Crystallography Open Database

Information card for entry 1507553

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Structure parameters

Chemical name	Methyl 3-(2-methyl-acroylamido)-2-phenylacetylamino-acrylate Methyl 3-(2-methyl-acroylamido)-2-phenylacetylamino-acrylate
Formula	C15 H15 N2 O4
Calculated formula	C16 N2 O4
SMILES	O=C(NC(=CNC(=O)C(=C)C)C(=O)OC)Cc1ccccc1
Title of publication	Rearrangement and Degradation of Cephalosporins and Penicillins in the Presence of Mercury(II) Trifluoroacetate
Authors of publication	Gunda, Tamas E.
Journal of publication	Organic Letters
Year of publication	2000
Journal volume	2
Journal issue	2
Pages of publication	103
a	16.744 Å
b	4.719 Å
c	19.995 Å
α	90°
β	102.7°
γ	90°
Cell volume	1541.25 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1097
Residual factor for significantly intense reflections	0.0911
Weighted residual factors for all reflections	0.2921
Weighted residual factors for significantly intense reflections	0.2654
Goodness-of-fit parameter for all reflections	1.092
Goodness-of-fit parameter for significantly intense reflections	1.151
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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