Information card for entry 1505598

Structure parameters

• Formula: C15 H17 Cl2 N O
• Calculated formula: C15 H17 Cl2 N O
• SMILES: ClC1(Cl)[C@H]2c3ccccc3CC[C@@]12N1CCOCC1.ClC1(Cl)[C@@H]2c3ccccc3CC[C@]12N1CCOCC1
• Title of publication: Base-promoted reactions of dichlorocarbene adducts of cyclic enamines: a new route to annulated pyrroles.
• Authors of publication: Bissember, Alex C.; Phillis, Andrew T.; Banwell, Martin G.; Willis, Anthony C.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 26
• Pages of publication: 5421 - 5424
• a: 11.1383 ± 0.0002 Å
• b: 20.8602 ± 0.0003 Å
• c: 12.2758 ± 0.0002 Å
• α: 90°
• β: 90.0844 ± 0.001°
• γ: 90°
• Cell volume: 2852.24 ± 0.08 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0486
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for all reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0308
• Weighted residual factors for all reflections included in the refinement: 0.0308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0862
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No