Information card for entry 1503743

Structure parameters

• Formula: C22 H22 Cl N O3
• Calculated formula: C22 H22 Cl N O3
• SMILES: Clc1ccc(cc1)N1[C@@]2([C@@H](c3c(C2)cccc3)O)C(=O)C(CC)(CC)C1=O.Clc1ccc(cc1)N1[C@]2([C@H](c3c(C2)cccc3)O)C(=O)C(CC)(CC)C1=O
• Title of publication: One-pot tandem double-aldol reaction/aza-addition of acetylacetamides and o-phthalaldehyde leading to spiroindan-2,2'-pyrrolidines.
• Authors of publication: Cheng, Xin; Liang, Fushun; Shi, Fan; Zhang, Lei; Liu, Qun
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 93 - 96
• a: 12.5345 ± 0.0015 Å
• b: 13.0337 ± 0.0015 Å
• c: 24.721 ± 0.003 Å
• α: 90°
• β: 98.251 ± 0.002°
• γ: 90°
• Cell volume: 3996.9 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1201
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.2066
• Weighted residual factors for all reflections included in the refinement: 0.2302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No