Crystallography Open Database

Information card for entry 4035301

Preview

Coordinates	4035301.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 Cl F6 N3 O2 S
Calculated formula	C19 H22 Cl F6 N3 O2 S
SMILES	[Cl-].S=C(N[C@H]1C[C@@H]2[NH+](C[C@H]3OC(O[C@@H]23)(C)C)C1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Discovery of a Potent α-Galactosidase Inhibitor by in Situ Analysis of a Library of Pyrrolizidine-(Thio)urea Hybrid Molecules Generated via Click Chemistry.
Authors of publication	Elías-Rodríguez, Pilar; Pingitore, Valeria; Carmona, Ana T.; Moreno-Vargas, Antonio J; Ide, Daisuke; Miyawaki, Shota; Kato, Atsushi; Álvarez, Eleuterio; Robina, Inmaculada
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	16
Pages of publication	8863 - 8873
a	12.9162 ± 0.0004 Å
b	31.0699 ± 0.001 Å
c	5.8565 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2350.24 ± 0.13 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	1.15
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
226765 (current)	2019-11-11	cif/ Adding structures of 4035300, 4035301 via cif-deposit CGI script.	4035301.cif