Information card for entry 7120848

Structure parameters

• Chemical name: (4aR*,9bS*)-8-Methoxy-4a-(prop-2-en-1-yl)-2H,3H,4H,4aH,5H,9bH-indeno[2,1-e][1,3] oxazin-2-one
• Formula: C15 H17 N O3
• Calculated formula: C15 H17 N O3
• SMILES: O(c1cc2[C@@H]3OC(=O)NC[C@]3(Cc2cc1)CC=C)C.O(c1cc2[C@H]3OC(=O)NC[C@@]3(Cc2cc1)CC=C)C
• Title of publication: Modular synthesis of thirty lead-like scaffolds suitable for CNS drug discovery
• Authors of publication: Mayol-Llinàs, Joan; Farnaby, William; Nelson, Adam
• Journal of publication: Chemical Communications
• Year of publication: 2017
• a: 6.7483 ± 0.0005 Å
• b: 9.9314 ± 0.0007 Å
• c: 11.0967 ± 0.0008 Å
• α: 63.764 ± 0.007°
• β: 79.148 ± 0.006°
• γ: 74.8 ± 0.006°
• Cell volume: 641.5 ± 0.09 ų
• Cell temperature: 119.97 ± 0.16 K
• Ambient diffraction temperature: 119.97 ± 0.16 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No