Crystallography Open Database

Information card for entry 8107364

Preview

Coordinates	8107364.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	S-2-(1-(5-methylpyridin-2-ylamino)octyl)-3-hydroxynaphthalene-1,4-dione
Formula	C48 H56 N4 O6
Calculated formula	C48 H56 N4 O6
Title of publication	Crystal structure of S-2-(1-(5-methylpyridin-2-ylamino)octyl)-3-hydroxynaphthalene-1,4-dione, C24H28N2O3
Authors of publication	Chen, Qing-Gang; Wan, Wei; Peng, Guo-Ying; Huang, Chang-gan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	1
Pages of publication	101 - 103
a	12.8878 ± 0.0005 Å
b	27.5641 ± 0.0011 Å
c	13.0517 ± 0.0006 Å
α	90°
β	111.908 ± 0.002°
γ	90°
Cell volume	4301.7 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
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	0.0887
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.149
Weighted residual factors for all reflections included in the refinement	0.1749
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
284469 (current)	2023-06-15	cif/ Adding structures of 8107364 via cif-deposit CGI script.	8107364.cif