Information card for entry 7118526

Structure parameters

• Formula: C23 H19 Cl N2 O
• Calculated formula: C23 H19 Cl N2 O
• SMILES: Clc1ccc(cc1)[C@@H]1O[C@]1(C#N)CN(c1ccccc1)Cc1ccccc1.Clc1ccc(cc1)[C@H]1O[C@@]1(C#N)CN(c1ccccc1)Cc1ccccc1
• Title of publication: Synthesis of functionalized amino epoxides by a three-component coupling involving aziridines, arynes and aldehydes.
• Authors of publication: Roy, Tony; Thangaraj, Manikandan; Gonnade, Rajesh G.; Biju, Akkattu T.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 58
• Pages of publication: 9044 - 9047
• a: 9.859 ± 0.002 Å
• b: 9.973 ± 0.002 Å
• c: 11.943 ± 0.003 Å
• α: 103.759 ± 0.014°
• β: 101.793 ± 0.014°
• γ: 114.317 ± 0.012°
• Cell volume: 976.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.342
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.2626
• Weighted residual factors for all reflections included in the refinement: 0.41
• Goodness-of-fit parameter for all reflections included in the refinement: 1.295
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No