Crystallography Open Database

Information card for entry 1550446

Preview

Coordinates	1550446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H27 Br N2 O4 S
Calculated formula	C22 H27 Br N2 O4 S
SMILES	S1c2ccccc2N(CC[NH+](C)C)C(=O)[C@H](OC(=O)C)[C@@H]1c1ccc(cc1)OC.[Br-]
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	6.106 ± 0.0003 Å
b	9.0317 ± 0.0006 Å
c	42.33 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2334.4 ± 0.3 Å³
Cell temperature	160 K
Ambient diffraction temperature	160 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0768
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for all reflections	0.0915
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.0929
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
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.	1550446.cif