Information card for entry 4035300

Structure parameters

• Formula: C20 H23 Cl2 F6 N3 O2 S
• Calculated formula: C20 H23 Cl2 F6 N3 O2 S
• 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: 9.918 ± 0.0004 Å
• b: 9.8167 ± 0.0004 Å
• c: 12.7446 ± 0.0005 Å
• α: 90°
• β: 99.023 ± 0.002°
• γ: 90°
• Cell volume: 1225.49 ± 0.09 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No