Information card for entry 1507338

Structure parameters

• Formula: C18 H17 N O2
• Calculated formula: C18 H17 N O2
• SMILES: N#C[C@H]([C@@](C)(C(=O)OC)c1ccccc1)c1ccccc1.N#C[C@@H]([C@](C)(C(=O)OC)c1ccccc1)c1ccccc1
• Title of publication: Enantiospecific synthesis of vicinal stereogenic tertiary and quaternary centers by combination of configurationally-trapped radical pairs in crystalline solids.
• Authors of publication: Ellison, Martha E.; Ng, Danny; Dang, Hung; Garcia-Garibay, Miguel A
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 14
• Pages of publication: 2531 - 2534
• a: 11.1764 ± 0.0016 Å
• b: 9.008 ± 0.0013 Å
• c: 15.168 ± 0.002 Å
• α: 90°
• β: 98.844 ± 0.002°
• γ: 90°
• Cell volume: 1508.9 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No