Information card for entry 7154335

Structure parameters

• Formula: C22 H20 Br N O4
• Calculated formula: C22 H20 Br N O4
• SMILES: C1(=O)C2(c3c(ccc(c3)Br)N1Cc1ccccc1)CC/C(=C\C(=O)OCC)O2
• Title of publication: Phosphine-mediated reaction of 3-methyl allenoate and isatins: a protocol for the synthesis of spirofuran oxindoles.
• Authors of publication: Jose, Anu; Jayakrishnan, A. J.; Seetha Lakshmi, K. C.; Varughese, Sunil; Nair, Vijay
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 3589 - 3592
• a: 5.414 ± 0.006 Å
• b: 20.283 ± 0.019 Å
• c: 18.171 ± 0.017 Å
• α: 90°
• β: 92.881 ± 0.019°
• γ: 90°
• Cell volume: 1993 ± 3 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 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: 0.0848
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.2142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No