Information card for entry 1508717

Structure parameters

• Formula: C36 H31 Cl N2 O6
• Calculated formula: C36 H31 Cl N2 O6
• SMILES: Clc1ccc2N(Cc3ccccc3)C(=O)[C@@]3(c2c1)[C@@H](C(=O)c1ccc(C)cc1)C(=C(N1[C@@H]3C=C(C)C=C1)C(=O)OC)C(=O)OC.Clc1ccc2N(Cc3ccccc3)C(=O)[C@]3(c2c1)[C@H](C(=O)c1ccc(C)cc1)C(=C(N1[C@H]3C=C(C)C=C1)C(=O)OC)C(=O)OC
• Title of publication: Facile synthesis of dispirooxindole-fused heterocycles via domino 1,4-dipolar addition and Diels-Alder reaction of in situ generated Huisgen 1,4-dipoles.
• Authors of publication: Sun, Jing; Sun, Yan; Gong, Hui; Xie, Ya-Jing; Yan, Chao-Guo
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 5172 - 5175
• a: 12.882 ± 0.009 Å
• b: 13.095 ± 0.009 Å
• c: 18.933 ± 0.013 Å
• α: 90°
• β: 99.562 ± 0.013°
• γ: 90°
• Cell volume: 3149 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0953
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No