Crystallography Open Database

Information card for entry 7061407

Preview

Coordinates	7061407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 N4 O5
Calculated formula	C30 H24 N4 O5
Title of publication	An experimental and computational study of new spiro-barbituric acid pyrazoline scaffolds: restricted rotation vs. annular tautomerism
Authors of publication	Alizadeh, Abdolali; Bagherinejad, Akram; Kayanian, Jasmine; Vianello, Robert
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	15
Pages of publication	7242 - 7252
a	11.015 ± 0.002 Å
b	13.58 ± 0.003 Å
c	17.031 ± 0.003 Å
α	90°
β	96.63 ± 0.03°
γ	90°
Cell volume	2530.5 ± 0.9 Å³
Cell temperature	290 K
Ambient diffraction temperature	290 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	0.0588
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1814
Weighted residual factors for all reflections included in the refinement	0.1831
Goodness-of-fit parameter for all reflections included in the refinement	1.141
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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