Crystallography Open Database

Information card for entry 1550455

Preview

Coordinates	1550455.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H38 N2 O8
Calculated formula	C24 H38 N2 O8
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)CC(=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	5.8213 ± 0.00007 Å
b	7.27088 ± 0.00008 Å
c	15.90214 ± 0.00013 Å
α	94.7215 ± 0.0008°
β	96.6693 ± 0.0008°
γ	109.525 ± 0.0011°
Cell volume	624.781 ± 0.012 Å³
Cell temperature	159.99 ± 0.1 K
Ambient diffraction temperature	159.99 ± 0.1 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	0.0275
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	1550455.cif