Information card for entry 1554904

Structure parameters

• Formula: C18 H14 N2 O
• Calculated formula: C18 H14 N2 O
• SMILES: O1[C@]([C@H]1c1ccc(cc1)C#N)(CCC#N)c1ccccc1.O1[C@@]([C@@H]1c1ccc(cc1)C#N)(CCC#N)c1ccccc1
• Title of publication: Synthesis of functionalized epoxides by copper-catalyzed alkylative epoxidation of allylic alcohols with alkyl nitriles.
• Authors of publication: Bunescu, Ala; Wang, Qian; Zhu, Jieping
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 1890 - 1893
• a: 17.283 ± 0.002 Å
• b: 5.72 ± 0.0004 Å
• c: 16.0086 ± 0.0018 Å
• α: 90°
• β: 115.367 ± 0.008°
• γ: 90°
• Cell volume: 1430 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No