Information card for entry 4034598

Structure parameters

• Formula: C20 H15 Cl N2 O
• Calculated formula: C20 H15 Cl N2 O
• SMILES: Clc1ccc([C@@H]2[C@H](n3c(C=N2)ccc3)C(=O)c2ccccc2)cc1.Clc1ccc([C@H]2[C@@H](n3c(C=N2)ccc3)C(=O)c2ccccc2)cc1
• Title of publication: Tandem [4+1+1] Annulation Approach to 4-Acyl-3,4-dihydropyrrolo[1,2- a]pyrazines: Diastereoselective Construction of Dihydropyrazine Units from Pyrroles.
• Authors of publication: Dagar, Anuradha; Bae, Gi Hun; Lee, Jeong Hwa; Kim, Ikyon
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 6916 - 6927
• a: 19.0715 ± 0.0007 Å
• b: 19.0715 ± 0.0007 Å
• c: 18.6402 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6779.9 ± 0.5 ų
• Cell temperature: 291.9 ± 0.2 K
• Ambient diffraction temperature: 291.9 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1342
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No