Crystallography Open Database

Information card for entry 7061019

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Coordinates	7061019.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 F N O3
Calculated formula	C23 H24 F N O3
Title of publication	A combined structural and computational investigation of aminobenzylnaphthol compounds derived from the Betti reaction using valine methyl ester
Authors of publication	Capozzi, Maria Annunziata M.; Alvarez-Larena, Angel; Piniella Febrer, Joan F.; Cardellicchio, Cosimo
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	44
Pages of publication	20735 - 20742
a	9.0522 ± 0.0005 Å
b	13.559 ± 0.0007 Å
c	16.6684 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2045.86 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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