Information card for entry 4037498

Structure parameters

• Formula: C16 H18 Br N3 O4
• Calculated formula: C16 H18 Br N3 O4
• SMILES: [Br-].O(c1c(OC)cc([C@H]2Nc3[n+](cccc3)C[C@@H]2N(=O)=O)cc1)C.[Br-].O(c1c(OC)cc([C@@H]2Nc3[n+](cccc3)C[C@H]2N(=O)=O)cc1)C
• Title of publication: Regio- and Diastereoselective Synthesis of Dihydropyridopyrimidines via Cascade Reactions of 2-Aminopyridines with Morita-Baylis-Hillman Bromides of Nitroalkenes.
• Authors of publication: Satham, Lakshminarayana; Namboothiri, Irishi N. N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 12
• Pages of publication: 6482 - 6488
• a: 10.7705 ± 0.0007 Å
• b: 10.1713 ± 0.0006 Å
• c: 15.4078 ± 0.0009 Å
• α: 90°
• β: 97.569 ± 0.006°
• γ: 90°
• Cell volume: 1673.22 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No