Information card for entry 7154408

Structure parameters

• Formula: C30 H33 Cl N2 O7 S
• Calculated formula: C30 H33 Cl N2 O7 S
• SMILES: COC(=O)[C@@]1(CC(=O)OC)[C@@]2([C@H]([C@@H]3CSCN13)C(=O)c1ccc(cc1)OC)C(=O)N(c1c2cc(cc1)Cl)CCCC
• Title of publication: Convenient synthesis of functionalized spiro[indoline-3,2'-pyrrolizines] or spiro[indoline-3,3'-pyrrolidines] via multicomponent reactions.
• Authors of publication: Sun, Jing; Chen, Liang; Gong, Hui; Yan, Chao-Guo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5905 - 5917
• a: 10.504 ± 0.002 Å
• b: 16.482 ± 0.003 Å
• c: 16.712 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2893.3 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1526
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No