Crystallography Open Database

Information card for entry 1550450

Preview

Coordinates	1550450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H24 N2 O5
Calculated formula	C15 H24 N2 O5
SMILES	O[C@H]([C@H]([NH2+]C)C)c1ccccc1.O=C([O-])[C@H]1NC(=O)CC1.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	11.47377 ± 0.00011 Å
b	6.14747 ± 0.00005 Å
c	11.71348 ± 0.00012 Å
α	90°
β	111.978 ± 0.0011°
γ	90°
Cell volume	766.164 ± 0.014 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	0.0249
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0656
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	1550450.cif