Information card for entry 7155236

Structure parameters

• Formula: C43 H32 Br N5 O3
• Calculated formula: C43 H32 Br N5 O3
• SMILES: Brc1ccc2[C@@]3(C(=O)N(c2c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1c(nn(c1OC(=C3C#N)/N=C/OCC)c1ccccc1)C
• Title of publication: Enantioselective synthesis of spiro[indoline-3,4'-pyrano[2,3-c]pyrazole] derivatives via an organocatalytic asymmetric Michael/cyclization cascade reaction.
• Authors of publication: Xie, Jin; Xing, Xiao-Yu; Sha, Feng; Wu, Zhi-Yan; Wu, Xin-Yan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 35
• Pages of publication: 8346 - 8355
• a: 13.218 ± 0.002 Å
• b: 16.657 ± 0.003 Å
• c: 16.344 ± 0.003 Å
• α: 90°
• β: 92.527 ± 0.003°
• γ: 90°
• Cell volume: 3595 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1338
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No