Information card for entry 7055642

Structure parameters

• Formula: C31 H25 N3 O4
• Calculated formula: C31 H25 N3 O4
• SMILES: O=C1C2(N(C)C[C@@H](c3cc4cccc(C)c4nc3OC)[C@]32c2ccccc2NC3=O)C(=O)c2ccccc12.O=C1C2(N(C)C[C@H](c3cc4cccc(C)c4nc3OC)[C@@]32c2ccccc2NC3=O)C(=O)c2ccccc12
• Title of publication: Synthesis and biological evaluation of new spirooxindoles with embedded pharmacophores
• Authors of publication: Mathusalini, Sadasivam; Arasakumar, Thangaraj; Lakshmi, Krishnasamy; Lin, Chia-Her; Mohan, Palathurai Subramaniam; Ramnath, Madhusudhanan Gogul; Thirugnanasampandan, Ramaraj
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 6
• Pages of publication: 5164
• a: 9.9481 ± 0.0001 Å
• b: 10.8651 ± 0.0001 Å
• c: 13.2427 ± 0.0002 Å
• α: 70.643 ± 0.001°
• β: 68.039 ± 0.001°
• γ: 87.764 ± 0.001°
• Cell volume: 1246.55 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.12
• 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