Crystallography Open Database

Information card for entry 7228137

Preview

Coordinates	7228137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 Cl2 N7 O2
Calculated formula	C19 H17 Cl2 N7 O2
SMILES	Clc1c(Cn2nc(C(=O)[O-])c3ccccc23)ccc(Cl)c1.n1c(N)cc([nH+]c1N)N
Title of publication	Novel solid forms of lonidamine: crystal structures and physicochemical properties
Authors of publication	Mapp, Lucy K.; Coles, Simon; Aitipamula, Srinivasulu
Journal of publication	CrystEngComm
Year of publication	2017
a	7.77896 ± 0.00016 Å
b	31.5718 ± 0.0007 Å
c	7.72521 ± 0.00016 Å
α	90°
β	97.1388 ± 0.0019°
γ	90°
Cell volume	1882.57 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0424
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.185
Diffraction radiation probe	x-ray
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
195837 (current)	2017-04-28	cif/ Adding structures of 7228121, 7228122, 7228123, 7228124, 7228125, 7228126, 7228127, 7228128, 7228129, 7228130, 7228131, 7228132, 7228133, 7228134, 7228135, 7228136, 7228137 via cif-deposit CGI script.	7228137.cif