Crystallography Open Database

Information card for entry 7250598

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Coordinates	7250598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N O4
Calculated formula	C16 H15 N O4
Title of publication	Unlocking enhanced reactivity of hexafluoroisopropanol: a sustainable atom economical approach to selective cascade di-π-functionalization of allenamides
Authors of publication	Mirza, Yafia Kousin; Bera, Partha Sarathi; Nandini, R.; Talukdar, Dhrubajyoti; Mohite, Sachin Balaso; Mane, Manoj V.; Bera, Milan
Journal of publication	Green Chemistry
Year of publication	2025
Journal volume	27
Journal issue	29
Pages of publication	8972 - 8979
a	6.8069 ± 0.0015 Å
b	18.566 ± 0.005 Å
c	20.81 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2629.9 ± 1 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	64
Hermann-Mauguin space group symbol	C m c e
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.0917
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1712
Weighted residual factors for all reflections included in the refinement	0.1867
Goodness-of-fit parameter for all reflections included in the refinement	1.181
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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