Information card for entry 1508713

Structure parameters

• Formula: C61 H52 Cl2 N4 O8
• Calculated formula: C61 H52 Cl2 N4 O8
• SMILES: c1(ccccc1)CN1C(=O)[C@]2(c3cc(ccc13)Cl)[C@@H](C(=C(C(=O)OC)N1[C@H]2[C@@H]2C(=C[C@H]1[C@@]1([C@H]2C(=O)c2ccc(C)cc2)C(=O)N(c2ccc(cc12)Cl)Cc1ccccc1)N(C)C)C(=O)OC)C(=O)c1ccc(cc1)C.c1(ccccc1)CN1C(=O)[C@@]2(c3cc(ccc13)Cl)[C@H](C(=C(C(=O)OC)N1[C@@H]2[C@H]2C(=C[C@@H]1[C@]1([C@@H]2C(=O)c2ccc(C)cc2)C(=O)N(c2ccc(cc12)Cl)Cc1ccccc1)N(C)C)C(=O)OC)C(=O)c1ccc(cc1)C
• 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: 10.4767 ± 0.0016 Å
• b: 14.011 ± 0.002 Å
• c: 20.104 ± 0.004 Å
• α: 103.149 ± 0.003°
• β: 94.146 ± 0.003°
• γ: 109.798 ± 0.002°
• Cell volume: 2667.7 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.2051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No