Information card for entry 1550580

Structure parameters

• Formula: C18 H17 Br N2 O S
• Calculated formula: C18 H17 Br N2 O S
• SMILES: Brc1ccc([C@@H]2N=C3Sc4c(N3[C@@H](O)[C@H]2C)ccc(c4)C)cc1
• Title of publication: Chiral Phosphoric Acid-Catalyzed Enantioselective Construction of Structurally Diverse Benzothiazolopyrimidines
• Authors of publication: JARRIGE , Lucie; Glavač, Danijel; Levitre, Guillaume; Retailleau, Pascal; Bernadat, Guillaume; Neuville, luc; Masson, Geraldine
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.6687 ± 0.0007 Å
• b: 8.1636 ± 0.0005 Å
• c: 11.2423 ± 0.0008 Å
• α: 90°
• β: 104.07 ± 0.007°
• γ: 90°
• Cell volume: 860.75 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0544
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No