Information card for entry 7150685

Structure parameters

• Common name: (2Z,5Z)-Methyl 4-(4-bromobenzylamino)-5-(3,4- dichlorophenylimino)-2-(2-phenylethylidene)-2,5-dihydroselenophene-3- carboxylate
• Formula: C27 H21 Br Cl2 N2 O2 Se
• Calculated formula: C27 H21 Br Cl2 N2 O2 Se
• SMILES: [Se]1C(=Nc2cc(Cl)c(Cl)cc2)C(NCc2ccc(Br)cc2)=C(C1=CCc1ccccc1)C(=O)OC
• Title of publication: The [3 + 2] cycloaddition reaction of thiazole carbene-derived C-C-Se 1,3-dipoles: a concise and highly efficient strategy for the construction of multifunctional dihydroselenophenes and selenopheno[2,3-b]pyrazines
• Authors of publication: Zhang, Jian-Hong; Cheng, Ying
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 16
• Pages of publication: 3264 - 3270
• a: 9.781 ± 0.002 Å
• b: 11.518 ± 0.002 Å
• c: 11.812 ± 0.002 Å
• α: 88.96 ± 0.03°
• β: 72.07 ± 0.03°
• γ: 80.99 ± 0.03°
• Cell volume: 1249.8 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No