Information card for entry 4033979

Structure parameters

• Formula: C35 H31 Cl N2 O3
• Calculated formula: C35 H31 Cl N2 O3
• SMILES: c1ccccc1CN1c2ccc(cc2[C@@]2(C1=O)[C@@H](C(=O)c1ccc(cc1)OC)[C@@H]1CCCN1[C@H]2c1ccccc1)Cl.c1ccccc1CN1c2ccc(cc2[C@]2(C1=O)[C@H](C(=O)c1ccc(cc1)OC)[C@H]1CCCN1[C@@H]2c1ccccc1)Cl
• 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: 9.7033 ± 0.0006 Å
• b: 11.3031 ± 0.0006 Å
• c: 14.5288 ± 0.0008 Å
• α: 109.456 ± 0.0018°
• β: 99.8627 ± 0.0017°
• γ: 95.9068 ± 0.0018°
• Cell volume: 1458.17 ± 0.15 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: 0.1068
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No