Information card for entry 7111385

Structure parameters

• Formula: C22 H26 N4 O7
• Calculated formula: C22 H26 N4 O7
• SMILES: O[C@]12[C@](CC=C(CC1)C)(CC=C2/C(=N/Nc1c(N(=O)=O)cc(N(=O)=O)cc1)C)C(=O)OCC.O[C@@]12[C@@](CC=C(CC1)C)(CC=C2/C(=N/Nc1c(N(=O)=O)cc(N(=O)=O)cc1)C)C(=O)OCC
• Title of publication: Stoichiometric and catalytic reductive aldol cyclizations of alkynediones induced by Stryker's reagent
• Authors of publication: Chiu, Pauline; Leung, Sze Kar
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 20
• Pages of publication: 2308 - 2309
• a: 7.46 ± 0.0015 Å
• b: 8.609 ± 0.0017 Å
• c: 18.302 ± 0.004 Å
• α: 77.02 ± 0.03°
• β: 85.05 ± 0.03°
• γ: 89.89 ± 0.03°
• Cell volume: 1140.9 ± 0.4 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No