Information card for entry 7212967

Structure parameters

• Chemical name: (3R)-3-Phenyl-3,4,6,8-tetrahydro-1H-furo[3,4-b]pyrrole[1,2-6]thiazole
• Formula: C14 H13 N O S
• Calculated formula: C14 H13 N O S
• SMILES: S1[C@@H](n2c(C1)cc1COCc21)c1ccccc1
• Title of publication: Intramolecular dipolar cycloaddition reaction of 5H,7H-thiazolo[3,4-c]oxazol-4-ium-1-olates: synthesis of chiral 1H-pyrrolo[1,2-c]thiazole derivatives
• Authors of publication: M. V. D. Pinho e Melo, Teresa; M. Barbosa, Dália; J. R. S. Ramos, Paulo; M. d’A. Rocha Gonsalves, António; L. Gilchrist, Thomas; M. Beja, Ana; A. Paixão, José; R. Silva, Manuela; Alte da Veiga, Luiz
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 9
• Pages of publication: 1219
• a: 9.556 ± 0.003 Å
• b: 6.038 ± 0.002 Å
• c: 9.994 ± 0.004 Å
• α: 90°
• β: 103.69 ± 0.03°
• γ: 90°
• Cell volume: 560.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No