Information card for entry 7056543

Structure parameters

• Chemical name: 5a,10a-Dihydroxy-3-methyl-2,3,4,5,5a,10a-hexahydro-1,5-methanoindeno [1,2-d] azepine-10,11(1H)-dione
• Formula: C15 H15 N O4
• Calculated formula: C15 H15 N O4
• SMILES: O=C1[C@@]2(O)[C@@](O)(c3c1cccc3)[C@H]1CN(C[C@@H]2C1=O)C.O=C1[C@]2(O)[C@](O)(c3c1cccc3)[C@@H]1CN(C[C@H]2C1=O)C
• 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: 7.5616 ± 0.0007 Å
• b: 8.9033 ± 0.0008 Å
• c: 10.8091 ± 0.0011 Å
• α: 72.764 ± 0.011°
• β: 80.486 ± 0.012°
• γ: 72.369 ± 0.011°
• Cell volume: 660.09 ± 0.12 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0427
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No