Information card for entry 1549217

Structure parameters

• Formula: C32 H27 Cl N2 O2 S
• Calculated formula: C32 H27 Cl N2 O2 S
• SMILES: Clc1ccc2NC[C@H]3[C@@]4(c5c(C(=C4CN(S(=O)(=O)c4ccc(cc4)C)C3)c3ccccc3)cccc5)c2c1.Clc1ccc2NC[C@@H]3[C@]4(c5c(C(=C4CN(S(=O)(=O)c4ccc(cc4)C)C3)c3ccccc3)cccc5)c2c1
• Title of publication: A convergent formal [4 + 2] cycloaddition of 1,6-diynes and benzyl azides: construction of spiro-polyheterocycles.
• Authors of publication: Bao, Ming; Lu, Wei; Su, Han; Qiu, Lihua; Xu, Xinfang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 3258 - 3265
• a: 17.6414 ± 0.0012 Å
• b: 17.596 ± 0.0012 Å
• c: 17.5732 ± 0.0011 Å
• α: 90°
• β: 103.004 ± 0.002°
• γ: 90°
• Cell volume: 5315.1 ± 0.6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 119.97 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1351
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No