Information card for entry 4027302

Structure parameters

• Common name: imidazole derivative
• Formula: C19 H16 N2 O
• Calculated formula: C19 H16 N2 O
• SMILES: c1(ccccc1)C(c1nc(cn1CC#C)c1ccccc1)O
• Title of publication: Copper(I)-Catalyzed Cascade Sulfonimidate to Sulfonamide Rearrangement: Synthesis of Imidazo[1,2-a][1,4]diazepin-7(6H)-one
• Authors of publication: Muthupandi Nagaraj; Muthusamy Boominathan; Devanathan Perumal; Shanmugam Muthusubramanian; Nattamai Bhuvanesh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6319 - 6326
• a: 10.3272 ± 0.0012 Å
• b: 14.0891 ± 0.0017 Å
• c: 11.5515 ± 0.0015 Å
• α: 90°
• β: 115.18 ± 0.007°
• γ: 90°
• Cell volume: 1521 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No