Information card for entry 4033982

Structure parameters

• Formula: C45 H42 N2 O2
• Calculated formula: C45 H42 N2 O2
• SMILES: c1ccccc1CN1C(=O)[C@]2(c3cc(C)ccc13)[C@@H](C(=O)c1ccc(C)cc1)[C@H]1N([C@H]2c2ccc(C)cc2)CC/C1=C\c1ccc(C)cc1.c1ccccc1CN1C(=O)[C@@]2(c3cc(C)ccc13)[C@H](C(=O)c1ccc(C)cc1)[C@@H]1N([C@@H]2c2ccc(C)cc2)CC/C1=C\c1ccc(C)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: 11.076 ± 0.002 Å
• b: 12.665 ± 0.002 Å
• c: 14.752 ± 0.003 Å
• α: 68.944 ± 0.007°
• β: 75.455 ± 0.008°
• γ: 68.425 ± 0.007°
• Cell volume: 1778.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3547
• Residual factor for significantly intense reflections: 0.1451
• Weighted residual factors for significantly intense reflections: 0.1826
• Weighted residual factors for all reflections included in the refinement: 0.224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No