Information card for entry 7156577

Structure parameters

• Formula: C29 H28 Br N3 O6 S2
• Calculated formula: C29 H28 Br N3 O6 S2
• Title of publication: Construction of spirothioureas having an amino quaternary stereogenic center via a [3 + 2] annulation of 3-isothiocyanato oxindoles with 2-aminoacrylates.
• Authors of publication: Gui, Hou-Ze; Wei, Yin; Shi, Min
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 47
• Pages of publication: 9218 - 9222
• a: 10.6362 ± 0.0013 Å
• b: 13.222 ± 0.0016 Å
• c: 11.2568 ± 0.0014 Å
• α: 90°
• β: 105.849 ± 0.002°
• γ: 90°
• Cell volume: 1522.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No