Crystallography Open Database

Information card for entry 4509798

Preview

Structure parameters

Formula	C17 H17 N3 O4
Calculated formula	C17 H17 N3 O4
SMILES	[O-]C(=O)c1[nH]nc(c1)C(=O)O.[NH3+][C@H](c1cccc2ccccc12)C
Title of publication	Synthesis and Control of Single Layer and Polar 2-D Layered Architectures in a Series of Organic Layered Solids
Authors of publication	Ugono, Onome; Rath, Nigam P.; Beatty, Alica M.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	11
Pages of publication	4595
a	6.6338 ± 0.0004 Å
b	7.6444 ± 0.0005 Å
c	8.6996 ± 0.0008 Å
α	113.502 ± 0.005°
β	102.074 ± 0.005°
γ	102.532 ± 0.004°
Cell volume	372.77 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0696
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1434
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4509798.cif
179633	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/97.	4509798.cif
97496	2014-01-29	cif/ Adding structures of 4509794, 4509795, 4509796, 4509797, 4509798 via cif-deposit CGI script.	4509798.cif