Crystallography Open Database

Information card for entry 2021463

2021462 << 2021463 >> 2021464

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Structure parameters

Chemical name	(<i>S</i>,<i>S</i>)-1-{(4-Methylphenyl)[(1-phenylethyl)amino]methyl}naphthalen-2-ol
Formula	C26 H25 N O
Calculated formula	C26 H25 N O
SMILES	[C@@H](c1c2c(ccc1O)cccc2)(c1ccc(cc1)C)N[C@H](c1ccccc1)C
Title of publication	Structural insights into methyl- or methoxy-substituted 1-(α-aminobenzyl)-2-naphthol structures: the role of C—H···π interactions
Authors of publication	Capozzi, Maria Annunziata M.; Terraneo, Giancarlo; Cardellicchio, Cosimo
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	2
a	9.6571 ± 0.0002 Å
b	13.0874 ± 0.0003 Å
c	16.4113 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2074.16 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0597
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2021463.cif 2021463.hkl
213387	2019-01-30	cif/ hkl/ Adding structures of 2021463, 2021464 via cif-deposit CGI script.	2021463.cif 2021463.hkl