Information card for entry 1543048

Structure parameters

• Formula: C23 H24 N4 O3
• Calculated formula: C23 H24 N4 O3
• SMILES: O1C2=C([C@@]3([C@]([C@@H]1c1ccccc1)(C(N)=NC3=O)C#N)C#N)CCCC2.C1CCCO1.O1C2=C([C@]3([C@@]([C@H]1c1ccccc1)(C(N)=NC3=O)C#N)C#N)CCCC2.C1CCCO1
• Title of publication: Diastereoselective Cascade Assembly of Functionalized Pyrano[3,4-c]pyrrole Derivatives.
• Authors of publication: Ievlev, Mikhail Yu; Ershov, Oleg V.; Tafeenko, Viktor A.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1940 - 1943
• a: 8.725 ± 0.002 Å
• b: 21.909 ± 0.009 Å
• c: 11.242 ± 0.004 Å
• α: 90°
• β: 97.7 ± 0.02°
• γ: 90°
• Cell volume: 2129.6 ± 1.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No