Information card for entry 1547071

Structure parameters

• Formula: C18 H19 I N2
• Calculated formula: C18 H19 I N2
• SMILES: c12ccccc1N[C@@H](C)[C@]12CCN(C1)c1ccc(cc1)I.c12ccccc1[C@]1([C@@H](C)N2)CCN(C1)c1ccc(cc1)I
• Title of publication: Reductive CO2 Fixation via Tandem C-C and C-N Bond Formation: Synthesis of Spiro-indolepyrrolidines.
• Authors of publication: Zhu, Dao-Yong; Fang, Lei; Han, Hui; Wang, Yazhou; Xia, Ji-Bao
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 16
• Pages of publication: 4259 - 4262
• a: 12.7416 ± 0.0004 Å
• b: 15.7164 ± 0.0003 Å
• c: 16.1249 ± 0.0005 Å
• α: 90°
• β: 90.844 ± 0.003°
• γ: 90°
• Cell volume: 3228.69 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.2101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No