Information card for entry 7247386

Structure parameters

• Formula: C37 H27 N O8
• Calculated formula: C37 H27 N O8
• SMILES: O=C1c2ccccc2C(=O)C21[C@@H](c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@@H](c1ccccc1)[C@H](N(=O)=O)[C@@H]2C(=O)OCC.O=C1c2ccccc2C(=O)C21[C@H](c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@H](c1ccccc1)[C@@H](N(=O)=O)[C@H]2C(=O)OCC
• Title of publication: Multicomponent reaction (MCR) for constructing bis-spirocyclohexane skeletons using β-nitrostyrene derived MBH acetates, 1,3-indanedione and aldehydes via [1 + 1 + 1 + 3] annulation
• Authors of publication: Gudise, Veera Babu; Anwar, Shaik
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 39
• Pages of publication: 27456 - 27460
• a: 9.9122 ± 0.0011 Å
• b: 16.519 ± 0.002 Å
• c: 18.845 ± 0.002 Å
• α: 90°
• β: 103.554 ± 0.006°
• γ: 90°
• Cell volume: 2999.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0673
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No