Crystallography Open Database

Information card for entry 4038885

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Coordinates	4038885.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48.05 H40 N4 O4
Calculated formula	C48.04 H40 N4 O4
Title of publication	Orthogonal Strapping of o-Haloaryl Ynones with Pyrazolones: A One-Pot, Domino Process toward Spiropyrazolones
Authors of publication	Beesu, Mallesh; Mehta, Goverdhan
Journal of publication	The Journal of Organic Chemistry
Year of publication	2020
a	7.7764 ± 0.0002 Å
b	16.2542 ± 0.0006 Å
c	17.3988 ± 0.0006 Å
α	62.893 ± 0.004°
β	87.319 ± 0.003°
γ	78.993 ± 0.003°
Cell volume	1919.58 ± 0.13 Å³
Cell temperature	249.97 ± 0.18 K
Ambient diffraction temperature	249.97 ± 0.18 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1243
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1579
Weighted residual factors for all reflections included in the refinement	0.1964
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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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