Information card for entry 4030315

Structure parameters

• Formula: C18 H15 Br N2 O3
• Calculated formula: C18 H17 Br N2 O4
• SMILES: C1(=O)N(c2ccc(Br)cc2C1(O)C(=C)C(=O)Nc1ccccc1)C.O
• Title of publication: Morita-Baylis-Hillman reaction of acrylamide with isatin derivatives.
• Authors of publication: Singh, Radhey Mohan; Bharadwaj, Kishor Chandra; Tiwari, Dharmendra Kumar
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2014
• Journal volume: 10
• Pages of publication: 2975 - 2980
• a: 13.5133 ± 0.0016 Å
• b: 13.5483 ± 0.0008 Å
• c: 9.6825 ± 0.0005 Å
• α: 90°
• β: 92.293 ± 0.007°
• γ: 90°
• Cell volume: 1771.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2039
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No