Information card for entry 7056544

Structure parameters

• Chemical name: 5-Benzyl-7a-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydro-1H-3a,7-methano-indeno[2,1-d]pyrrolo[3,2-c]azepine-12,13(4H)-dione
• Formula: C24 H24 N2 O3
• Calculated formula: C24 H24 N2 O3
• SMILES: [C@@]123C(=O)c4ccccc4[C@@]1([C@@H]1CN(C[C@]2(C1=O)CCN3C)Cc1ccccc1)O.[C@]123C(=O)c4ccccc4[C@]1([C@H]1CN(C[C@@]2(C1=O)CCN3C)Cc1ccccc1)O
• Title of publication: Synthesis of penta- and tetra-cyclic cage-like compounds and dispiro heterocycles through microwave-assisted solvent-free multi-component domino reactions
• Authors of publication: Seeni, Maharani; Vivek Kumar, Sundaravel; Almansour, Abdulrahman Ibrahim; Kumar, Raju; K, Anitha; Raju, Ranjith Kumar
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 19
• Pages of publication: 11009 - 11015
• a: 9.2706 ± 0.0009 Å
• b: 19.7818 ± 0.0018 Å
• c: 10.5006 ± 0.001 Å
• α: 90°
• β: 93.572 ± 0.001°
• γ: 90°
• Cell volume: 1922 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0434
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No