Information card for entry 4024780

Structure parameters

• Formula: C17 H18 Cl N O
• Calculated formula: C17 H17 Cl N O
• SMILES: Clc1ccc([C@@H](O)Cc2c(cccc2)[C@@H]2N(C2)C)cc1.Clc1ccc([C@H](O)Cc2c(cccc2)[C@H]2N(C2)C)cc1
• Title of publication: Lithiation of N-Alkyl-(o-tolyl)aziridine: Stereoselective Synthesis of Isochromans
• Authors of publication: Mariangela Dammacco; Leonardo Degennaro; Saverio Florio; Renzo Luisi; Biagia Musio; Angela Altomare
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 6319 - 6322
• a: 8.665 Å
• b: 18.998 Å
• c: 11.665 Å
• α: 90°
• β: 129.28°
• γ: 90°
• Cell volume: 1486.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.05
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.081
• Goodness-of-fit parameter for all reflections: 0.248
• Goodness-of-fit parameter for significantly intense reflections: 0.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No