Information card for entry 4029503

Structure parameters

• Formula: C39 H39 N3 O5
• Calculated formula: C39 H39 N3 O5
• SMILES: O1[C@@H]([C@]2(C(=O)c3cc(ccc13)C)[C@@](O)(c1ccccc1)C(=O)N([C@@H]2C(=O)NC1CCCCC1)c1ccccc1)NCc1ccccc1
• Title of publication: Sequential five-component synthesis of spiropyrrolidinochromanones.
• Authors of publication: Marcaccini, Stefano; Neo, Ana G.; Marcos, Carlos F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 17
• Pages of publication: 6888 - 6890
• a: 11.5472 ± 0.0014 Å
• b: 11.8178 ± 0.0015 Å
• c: 23.6812 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3231.6 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No