Information card for entry 4031039

Structure parameters

• Formula: C25 H23 Cl2 N O
• Calculated formula: C25 H23 Cl2 N O
• SMILES: C/C=C/1[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: 6.11584 ± 0.00008 Å
• b: 7.91067 ± 0.00011 Å
• c: 22.5849 ± 0.0003 Å
• α: 90°
• β: 93.7987 ± 0.0012°
• γ: 90°
• Cell volume: 1090.27 ± 0.03 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No