Information card for entry 7118525

Structure parameters

• Formula: C23 H19 Cl N2 O
• Calculated formula: C23 H19 Cl N2 O
• SMILES: Clc1ccc([C@@H]2[C@@](CN(Cc3ccccc3)c3ccccc3)(O2)C#N)cc1.Clc1ccc([C@H]2[C@](CN(Cc3ccccc3)c3ccccc3)(O2)C#N)cc1
• 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: 11.925 ± 0.006 Å
• b: 23.667 ± 0.012 Å
• c: 7.039 ± 0.004 Å
• α: 90°
• β: 99.498 ± 0.006°
• γ: 90°
• Cell volume: 1959.4 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0722
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.416
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No