Information card for entry 7114768

Structure parameters

• Common name: Compound 3a
• Chemical name: phenylmethyl 9-chloro-6-oxa-10b-hydropyridino[1,2-a]quinoline-5-carboxylate
• Formula: C21 H14 Cl N O3
• Calculated formula: C21 H14 Cl N O3
• SMILES: Clc1cc2n3c(c(c(=O)c2cc1)C(=O)OCc1ccccc1)cccc3
• Title of publication: Competitive intramolecular nucleophilic aromatic substitution: a new route to coumarins
• Authors of publication: Alonso, Concepción; Olmstead, Marilyn M.; Nantz, Michael H.; Kurth, Mark J.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 7
• Pages of publication: 639
• a: 7.1272 ± 0.0009 Å
• b: 9.5407 ± 0.0012 Å
• c: 13.1738 ± 0.001 Å
• α: 77.273 ± 0.008°
• β: 79.502 ± 0.009°
• γ: 68.701 ± 0.01°
• Cell volume: 808.95 ± 0.17 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No