Information card for entry 7224096

Structure parameters

• Formula: C19 H21 N2 O3
• Calculated formula: C19 H21 N2 O3
• SMILES: N1=C(NCCC1)[C@@]12OC3=C(C(=O)CCC3)[C@@H]1c1c([C@@H]2O)cccc1.N1=C(NCCC1)[C@]12OC3=C(C(=O)CCC3)[C@H]1c1c([C@H]2O)cccc1
• Title of publication: Access of Indenofurans and Indenopyridines via Annulation of Heterocyclic Ketene Aminals, o-Phthalaldehyde and cyclic 1.3-diketones
• Authors of publication: Shao, Xusheng; Sun, Feilong; Li, Z.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.6907 ± 0.0009 Å
• b: 21.234 ± 0.002 Å
• c: 8.2891 ± 0.0008 Å
• α: 90°
• β: 95.872 ± 0.002°
• γ: 90°
• Cell volume: 1696.7 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No