Information card for entry 4035301

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 ų
• 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 Fobs: No