Information card for entry 7204404

Structure parameters

• Formula: C14 H11 Cl3 N2 O3
• Calculated formula: C14 H11 Cl3 N2 O3
• SMILES: Cl[C@@H]1N2C(=O)c3c(nccc3)C2=C([C@H](Cl)[C@H]1Cl)C(=O)OCC.Cl[C@H]1N2C(=O)c3c(nccc3)C2=C([C@@H](Cl)[C@@H]1Cl)C(=O)OCC
• Title of publication: Novel trichloroindolizine derivatives via intramolecular acylation of a bis(chloroacyl)bipyridine
• Authors of publication: Sam, Najat; Elkadiri, Sghir; Bozec, Hubert Le; Toupet, Loic; Daoudi, Maria; Bitit, Najib; Hadda, Taibi Ben; Dixneuf, Pierre H.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 14
• Pages of publication: 1688
• a: 13.536 ± 0.002 Å
• b: 7.787 ± 0.001 Å
• c: 14.769 ± 0.002 Å
• α: 90°
• β: 97.62 ± 0.01°
• γ: 90°
• Cell volume: 1543 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No