Information card for entry 1558286

Structure parameters

• Common name: Methylene-bridged Isoindolo[2,1-a][3,1]benzoxazinone
• Formula: C23 H27 N O2
• Calculated formula: C23 H27 N O2
• SMILES: O1C[C@H]2[C@H]3C=C[C@@H]([C@H]2N2C(=O)[C@@H]4CCCC[C@H]4[C@]12c1ccc(cc1)C)C3.O1C[C@@H]2[C@@H]3C=C[C@H]([C@@H]2N2C(=O)[C@H]4CCCC[C@@H]4[C@@]12c1ccc(cc1)C)C3
• Title of publication: X-Ray Structure of a Second Epimer of a Partially Saturated Methylene-bridged Isoindolo[2,1-a][3,1]benzoxazinone
• Authors of publication: Sillanpaa, Reijo; Stajer, Geza; Pihlaja, Kalevi
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1994
• Journal volume: 48
• Pages of publication: 84 - 87
• a: 9.612 ± 0.002 Å
• b: 16.801 ± 0.004 Å
• c: 11.549 ± 0.002 Å
• α: 90°
• β: 94.06 ± 0.01°
• γ: 90°
• Cell volume: 1860.4 ± 0.7 ų
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No