Information card for entry 7226271

Structure parameters

• Formula: C22 H23 N3 O4
• Calculated formula: C22 H23 N3 O4
• SMILES: [C@@H]1([C@H](c2ccccc2)[C@@]2([C@](C)(CC1)O)C(=O)N(c1ccccc1)N=C2C)N(=O)=O
• Title of publication: Organocatalytic one-pot asymmetric synthesis of functionalized spiropyrazolones via a Michael-aldol sequential reaction
• Authors of publication: Amireddy, Mamatha; Chen, Kwunmin
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 81
• Pages of publication: 77474
• a: 8.2009 ± 0.0003 Å
• b: 11.6802 ± 0.0004 Å
• c: 21.3811 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2048.06 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1164
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No