Crystallography Open Database

Information card for entry 7061115

Preview

Coordinates	7061115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 N4 O2
Calculated formula	C22 H24 N4 O2
Title of publication	Acylpyrazolones possessing a heterocyclic moiety in the acyl fragment: intramolecular vs. intermolecular zwitterionic structures
Authors of publication	Todorova, Stanislava E.; Rusew, Rusi I.; Petkova, Zhanina S.; Shivachev, Boris L.; Nikolova, Rositsa P.; Kurteva, Vanya B.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	3
Pages of publication	1080 - 1086
a	13.0544 ± 0.0006 Å
b	13.0083 ± 0.0006 Å
c	11.711 ± 0.0005 Å
α	90°
β	104.353 ± 0.001°
γ	90°
Cell volume	1926.64 ± 0.15 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0867
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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