Information card for entry 1503528

Structure parameters

• Formula: C16 H15 N O
• Calculated formula: C16 H15 N O
• SMILES: O[C@H](C/C=C(C#N)\C)c1cc2ccccc2cc1
• Title of publication: Enantioselective bromocycloetherification by Lewis base/chiral Brønsted acid cooperative catalysis.
• Authors of publication: Denmark, Scott E.; Burk, Matthew T.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 256 - 259
• a: 6.0812 ± 0.0004 Å
• b: 13.6176 ± 0.0008 Å
• c: 15.5864 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1290.73 ± 0.14 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No