Information card for entry 4027726

Structure parameters

• Formula: C23 H20 N4 O4 S
• Calculated formula: C23 H20 N4 O4 S
• SMILES: c1(ccccc1)N1C(=O)[C@@]2([C@H]([C@@H](C(=O)N3C(=O)OCC3)NC2=S)c2ccccc2)C(=N1)C.c1(ccccc1)N1C(=O)[C@]2([C@@H]([C@H](C(=O)N3C(=O)OCC3)NC2=S)c2ccccc2)C(=N1)C
• Title of publication: Core Scaffold-Inspired Stereoselective Synthesis of Spiropyrazolones via an Organocatalytic Michael/Cyclization Sequence
• Authors of publication: Luping Liu; Yuan Zhong; Panpan Zhang; Xianxing Jiang; Rui Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10228 - 10234
• a: 14.07 ± 0.02 Å
• b: 11.657 ± 0.017 Å
• c: 15.58 ± 0.02 Å
• α: 90°
• β: 106.582 ± 0.015°
• γ: 90°
• Cell volume: 2449 ± 6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1826
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.1945
• Weighted residual factors for all reflections included in the refinement: 0.2244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No