Crystallography Open Database

Information card for entry 1550449

Preview

Coordinates	1550449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 N2 O9.5 P S
Calculated formula	C22 H32 N2 O9.5 P S
SMILES	S1c2ccccc2N(CC[NH+](C)C)C(=O)[C@H](OC(=O)C)[C@@H]1c1ccc(cc1)OC.P(=O)(O)(O)[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	8.7929 ± 0.0001 Å
b	12.6645 ± 0.0001 Å
c	23.7867 ± 0.0002 Å
α	82.3345 ± 0.0007°
β	81.4117 ± 0.0007°
γ	89.9824 ± 0.0007°
Cell volume	2595.2 ± 0.04 Å³
Cell temperature	160 K
Ambient diffraction temperature	160 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for all reflections	0.1283
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	0.9968
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
216710 (current)	2019-07-03	Fixing Z values and formulae	1550449.cif
213007	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.	1550449.cif