Crystallography Open Database

Information card for entry 1551594

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Structure parameters

Formula	C23 H29 N5 O5
Calculated formula	C23 H29 N5 O5
SMILES	C(=O)(Nc1cc2cnc(cc2n(c1=O)C)NCCN(C)C)c1cc(OC)c(OC)c(OC)c1
Title of publication	Crystal Structure of <i>N</i>-(7-{[2-(Dimethylamino)ethyl]amino}-1-methyl-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl)-3,4,5-trimethoxybenzamide
Authors of publication	GUILLON, Jean; MONTOIR, David; MARCHIVIE, Mathieu; DUFLOS, Muriel; BAZIN, Marc-Antoine
Journal of publication	X-ray Structure Analysis Online
Year of publication	2017
Journal volume	33
Journal issue	0
Pages of publication	41
a	9.3554 ± 0.0004 Å
b	11.445 ± 0.0005 Å
c	11.5629 ± 0.0004 Å
α	87.14 ± 0.002°
β	78.807 ± 0.0019°
γ	69.2119 ± 0.0019°
Cell volume	1135.21 ± 0.08 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0915
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1175
Weighted residual factors for all reflections included in the refinement	0.1385
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551594.cif
216204	2019-06-20	cif/ Adding structures of 1551594 via cif-deposit CGI script.	1551594.cif