Information card for entry 1506639

Structure parameters

• Formula: C19 H20 Cl2 N2 O3
• Calculated formula: C19 H20 Cl2 N2 O3
• SMILES: c1(ccccc1)C1C2(C(=O)N1C(C)(C)C)C=C(Cl)N(C(=C2)Cl)C(=O)OC
• Title of publication: Cyclization of lithiated pyridine and quinoline carboxamides: synthesis of partially saturated pyrrolopyridines and spirocyclic beta-lactams.
• Authors of publication: Clayden, Jonathan; Hamilton, Stuart D.; Mohammed, Rukhsana T.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 17
• Pages of publication: 3673 - 3676
• a: 14.3969 ± 0.0017 Å
• b: 7.248 ± 0.0008 Å
• c: 19.347 ± 0.002 Å
• α: 90°
• β: 111.413 ± 0.002°
• γ: 90°
• Cell volume: 1879.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No