Information card for entry 4033978

Structure parameters

• Formula: C34 H28 Br2 N2 O
• Calculated formula: C34 H28 Br2 N2 O
• SMILES: Brc1ccc([C@@H]2[C@H]([C@]3(c4c(cccc4)NC3=O)[C@H]3C(=C\c4ccc(Br)cc4)\CCN23)c2ccc(C)cc2)cc1.Brc1ccc([C@H]2[C@@H]([C@@]3(c4c(cccc4)NC3=O)[C@@H]3C(=C\c4ccc(Br)cc4)\CCN23)c2ccc(C)cc2)cc1
• Title of publication: Synthesis of 7'-Arylidenespiro[indoline-3,1'-pyrrolizines] and 7'-Arylidenespiro[indene-2,1'-pyrrolizines] via [3 + 2] Cycloaddition and β-C-H Functionalized Pyrrolidine.
• Authors of publication: Huang, Ying; Fang, Hui-Lin; Huang, Yi-Xin; Sun, Jing; Yan, Chao-Guo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 19
• Pages of publication: 12437 - 12451
• a: 12.8692 ± 0.0007 Å
• b: 14.8165 ± 0.0008 Å
• c: 18.1907 ± 0.0009 Å
• α: 94.0352 ± 0.0015°
• β: 91.0074 ± 0.0015°
• γ: 112.648 ± 0.0014°
• Cell volume: 3189.4 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1381
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No