Information card for entry 7055441

Structure parameters

• Formula: C34 H29 N3 O4
• Calculated formula: C34 H29 N3 O4
• SMILES: O(c1nc2ccccc2cc1[C@H]1[C@]2([C@@]3(N(C1)C)c1cccc4c1c(C3=O)ccc4)c1ccccc1NC2=O)C.OC.O(c1nc2ccccc2cc1[C@@H]1[C@@]2([C@]3(N(C1)C)c1cccc4c1c(C3=O)ccc4)c1ccccc1NC2=O)C.OC
• 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: 12.1184 ± 0.0007 Å
• b: 17.2908 ± 0.0011 Å
• c: 13.0821 ± 0.0009 Å
• α: 90°
• β: 100.846 ± 0.004°
• γ: 90°
• Cell volume: 2692.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0798
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No