Information card for entry 7222291

Structure parameters

• Formula: C39 H28 Br Cl N4 O5
• Calculated formula: C39 H28 Br Cl N4 O5
• SMILES: Brc1ccc(cc1)N1[C@@H](/C=C/c2cccc(c2)Cl)C([C@]2(C(=C1C(=O)OC)C(=O)OC)C(=O)N(Cc1ccccc1)c1ccccc21)(C#N)C#N.Brc1ccc(cc1)N1[C@H](/C=C/c2cccc(c2)Cl)C([C@@]2(C(=C1C(=O)OC)C(=O)OC)C(=O)N(Cc1ccccc1)c1ccccc21)(C#N)C#N
• Title of publication: Efficient synthesis of functionalized spiro[indoline-3,4'-pyridines] and spiro[indene-2,4'-pyridines] via three-component reaction
• Authors of publication: Zhang, Jing; Sun, Jing; Yan, Chao Guo
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.573 ± 0.002 Å
• b: 13.505 ± 0.003 Å
• c: 25.317 ± 0.006 Å
• α: 92.856 ± 0.006°
• β: 93.307 ± 0.005°
• γ: 94.257 ± 0.006°
• Cell volume: 3593.7 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2621
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No