Information card for entry 4031038

Structure parameters

• Formula: C24 H21 Cl2 N O
• Calculated formula: C24 H21 Cl2 N O
• SMILES: C=C1[C@@H](N1[C@@H](C)c1ccccc1)C(c1ccc(Cl)cc1)(O)c1ccc(Cl)cc1
• Title of publication: Nitrogen Stereodynamics and Complexation Phenomena as Key Factors in the Deprotonative Dynamic Resolution of Alkylideneaziridines: A Spectroscopic and Computational Study.
• Authors of publication: Degennaro, Leonardo; Pisano, Luisa; Parisi, Giovanna; Mansueto, Rosmara; Clarkson, Guy J.; Shipman, Michael; Luisi, Renzo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 12
• Pages of publication: 6411 - 6418
• a: 5.75012 ± 0.00008 Å
• b: 14.30489 ± 0.00018 Å
• c: 25.1436 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2068.18 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.0357
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No