Information card for entry 1513432

Structure parameters

• Formula: C20 H15 Cl N2 O
• Calculated formula: C20 H15 Cl N2 O
• SMILES: Clc1ccc([C@H]2C(C#N)(C#N)CC(=O)[C@@H]2Cc2ccccc2)cc1.Clc1ccc([C@@H]2C(C#N)(C#N)CC(=O)[C@H]2Cc2ccccc2)cc1
• Title of publication: Catalytic cycloaddition of 2-methyleneaziridines with 1,1-dicyanoalkenes.
• Authors of publication: Takahashi, Hiroki; Yasui, Seiji; Tsunoi, Shinji; Shibata, Ikuya
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 1192 - 1195
• a: 18.4649 ± 0.0005 Å
• b: 7.9164 ± 0.0002 Å
• c: 11.5345 ± 0.0009 Å
• α: 90°
• β: 94.47 ± 0.004°
• γ: 90°
• Cell volume: 1680.93 ± 0.15 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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 significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.2357
• Goodness-of-fit parameter for all reflections included in the refinement: 0.594
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No