Crystallography Open Database

Information card for entry 1550454

Preview

Coordinates	1550454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H21 N O4 S
Calculated formula	C16 H21 N O4 S
SMILES	S(=O)(=O)([O-])c1ccccc1.O[C@@H](c1ccccc1)[C@H]([NH2+]C)C
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	5.72587 ± 0.00004 Å
b	20.83882 ± 0.0001 Å
c	6.92054 ± 0.00004 Å
α	90°
β	98.3547 ± 0.0005°
γ	90°
Cell volume	816.998 ± 0.008 Å³
Cell temperature	159.99 ± 0.1 K
Ambient diffraction temperature	159.99 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.023
Residual factor for significantly intense reflections	0.023
Weighted residual factors for significantly intense reflections	0.0611
Weighted residual factors for all reflections included in the refinement	0.0611
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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.	1550454.cif