Information card for entry 4035789

Structure parameters

• Formula: C18 H14 Cl N O2
• Calculated formula: C18 H14 Cl N O2
• SMILES: Clc1ccc(cc1)C(=O)[C@@H]1CCN2C(=O)c3ccccc3[C@@H]12.Clc1ccc(cc1)C(=O)[C@H]1CCN2C(=O)c3ccccc3[C@H]12
• Title of publication: Stereoselective Synthesis of Pyrroloisoindolone and Pyridoisoindolone via aza-Prins Cyclization of Endocyclic N-Acyliminium Ions.
• Authors of publication: Das, Malay; Saikia, Anil K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 11
• Pages of publication: 6178 - 6185
• a: 12.1429 ± 0.0007 Å
• b: 7.2183 ± 0.0004 Å
• c: 17.3189 ± 0.0011 Å
• α: 90°
• β: 92.941 ± 0.004°
• γ: 90°
• Cell volume: 1516.02 ± 0.15 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: 0.0705
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No