Information card for entry 7055042

Structure parameters

• Formula: C37 H42 N4 O3
• Calculated formula: C37 H42 N4 O3
• SMILES: O=C1N(CN2CCOCC2)c2ccccc2[C@]21N(C)C[C@H]([C@@]12C(=O)/C(=C/c2ccc(C)cc2)CN(C1)C)c1ccc(C)cc1.O=C1N(CN2CCOCC2)c2ccccc2[C@@]21N(C)C[C@@H]([C@]12C(=O)/C(=C/c2ccc(C)cc2)CN(C1)C)c1ccc(C)cc1
• Title of publication: Synthesis and DFT studies of an antitumor active spiro-oxindole
• Authors of publication: Girgis, Adel S.; Mabied, Ahmed F.; Stawinski, Jacek; Hegazy, Lamees; George, Riham F.; Farag, Hanaa; Shalaby, ElSayed M.; Farag, I. S. Ahmed
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 10
• Pages of publication: 8017
• a: 16.6007 ± 0.001 Å
• b: 11.3683 ± 0.001 Å
• c: 20.5655 ± 0.001 Å
• α: 90°
• β: 120°
• γ: 90°
• Cell volume: 3361.2 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.2446
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections: 0.1288
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9671
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No