Crystallography Open Database

Information card for entry 7061021

Preview

Coordinates	7061021.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 Cl N O3
Calculated formula	C23 H24 Cl N O3
SMILES	[C@@H](c1c(ccc2ccccc12)O)(c1ccc(cc1)Cl)N[C@@H](C(C)C)C(=O)OC.[C@H](c1c(ccc2ccccc12)O)(c1ccc(cc1)Cl)N[C@H](C(C)C)C(=O)OC
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	13.0861 ± 0.0007 Å
b	9.8938 ± 0.0005 Å
c	16.1156 ± 0.0008 Å
α	90°
β	94.928 ± 0.001°
γ	90°
Cell volume	2078.79 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0716
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1303
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271187 (current)	2021-12-07	cif/ Updating files of 7061017, 7061018, 7061019, 7061020, 7061021 Original log message: Adding full bibliography for 7061017--7061021.cif.	7061021.cif
269963	2021-10-15	cif/ Adding structures of 7061017, 7061018, 7061019, 7061020, 7061021 via cif-deposit CGI script.	7061021.cif