Crystallography Open Database

Information card for entry 4023403

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Coordinates	4023403.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H7 N O4
Calculated formula	C7 H7 N O4
Title of publication	Synthesis, Structure, and E-Z Isomerization of β-(Hetero)aryl-α,β-enals
Authors of publication	Patricia Martínez-Bescos; Fernando Cagide-Fagín; Luis F. Roa; Juan Carlos Ortiz-Lara; Krzysztof Kierus; Lidia Ozores-Viturro; Marta Fernández-González; Ricardo Alonso
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	3745 - 3753
a	4.2404 ± 0.0001 Å
b	22.1197 ± 0.0006 Å
c	7.9235 ± 0.0002 Å
α	90°
β	100.23 ± 0.002°
γ	90°
Cell volume	731.38 ± 0.03 Å³
Cell temperature	100 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0656
Weighted residual factors for all reflections included in the refinement	0.0681
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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