Information card for entry 2003646

Structure parameters

• Formula: C15 H20 N2 O3
• Calculated formula: C15 H20 N2 O3
• SMILES: O([C@H]1C(=O)C=CN2[C@]1(NCC2)C)Cc1ccccc1.O.O([C@@H]1C(=O)C=CN2[C@@]1(NCC2)C)Cc1ccccc1.O
• Title of publication: An Unexpected Intermediate in the Synthesis of Substituted Pyridones
• Authors of publication: Wireko, F. C.; Matthews, R. S.; Thoman, S. M.; Hennes, D. H.; Sickman, L. H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1404 - 1407
• a: 9.248 ± 0.002 Å
• b: 16.521 ± 0.004 Å
• c: 10.359 ± 0.002 Å
• α: 90°
• β: 109.31 ± 0.01°
• γ: 90°
• Cell volume: 1493.7 ± 0.6 ų
• Cell temperature: 294 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.035
• Goodness-of-fit parameter for significantly intense reflections: 2.43
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No