Crystallography Open Database

Information card for entry 7228586

Preview

Structure parameters

Formula	C12 H13 N3 O3
Calculated formula	C12 H13 N3 O3
SMILES	O=C([O-])c1cc(N)ccc1O.[nH+]1ccc(N)cc1
Title of publication	Structural landscape of multicomponent solids of 5-aminosalicylic acid
Authors of publication	Goswami, Pramod Kumar; Kumar, Vineet; Thaimattam, Ram; Ramanan , A.
Journal of publication	CrystEngComm
Year of publication	2017
a	8.4909 ± 0.0018 Å
b	17.309 ± 0.004 Å
c	8.0641 ± 0.0017 Å
α	90°
β	101.652 ± 0.004°
γ	90°
Cell volume	1160.7 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1246
Residual factor for significantly intense reflections	0.1004
Weighted residual factors for significantly intense reflections	0.1768
Weighted residual factors for all reflections included in the refinement	0.1879
Goodness-of-fit parameter for all reflections included in the refinement	1.208
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228586.cif
198224	2017-06-29	cif/ Adding structures of 7228586, 7228587, 7228588, 7228589, 7228590, 7228591, 7228592, 7228593, 7228594, 7228595 via cif-deposit CGI script.	7228586.cif