Information card for entry 4032509

Structure parameters

• Formula: C25 H24 Br Cl2 N3 O6
• Calculated formula: C25 H24 Br Cl2 N3 O6
• SMILES: Brc1ccc(cc1)C1C(=C(C(=O)OC)N(C(=C1C#N)N)c1ccc(cc1OC)OC)C(=O)OC.C(Cl)Cl
• Title of publication: Asymmetric Organocatalytic Synthesis of Substituted Chiral 1,4-Dihydropyridine Derivatives.
• Authors of publication: Auria-Luna, Fernando; Marqués-López, Eugenia; Gimeno, M Concepción; Heiran, Roghayeh; Mohammadi, Somayeh; Herrera, Raquel P.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 11
• Pages of publication: 5516 - 5523
• a: 9.426 ± 0.0019 Å
• b: 11.425 ± 0.002 Å
• c: 13.494 ± 0.003 Å
• α: 83.39 ± 0.03°
• β: 72.61 ± 0.03°
• γ: 71.28 ± 0.03°
• Cell volume: 1313.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No