Crystallography Open Database

Information card for entry 1550456

Preview

Coordinates	1550456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H38 N2 O9
Calculated formula	C24 H38 N2 O9
SMILES	O[C@H]([C@H]([NH2+]C)C)c1ccccc1.O[C@H]([C@H]([NH2+]C)C)c1ccccc1.[O-]C(=O)[C@H](O)[C@@H](O)C(=O)[O-].O
Title of publication	Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients
Authors of publication	Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard
Journal of publication	IUCrJ
Year of publication	2019
Journal volume	6
Journal issue	1
Pages of publication	145 - 151
a	6.07189 ± 0.00012 Å
b	32.9414 ± 0.0004 Å
c	7.1383 ± 0.0001 Å
α	90°
β	114.168 ± 0.002°
γ	90°
Cell volume	1302.63 ± 0.04 Å³
Cell temperature	159.99 ± 0.1 K
Ambient diffraction temperature	159.99 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
213007 (current)	2019-01-12	cif/ Adding structures of 1550440, 1550441, 1550442, 1550443, 1550444, 1550445, 1550446, 1550447, 1550448, 1550449, 1550450, 1550451, 1550452, 1550453, 1550454, 1550455, 1550456, 1550457 via cif-deposit CGI script.	1550456.cif