Information card for entry 7104636

Structure parameters

• Common name: 4-Benzyl-9-chloro-1,2,3,3a,4,5a,6,10b-octahydronaphtho(3,2,1- cd)indol-5(3a1H)-on
• Formula: C22 H22 Cl N O
• Calculated formula: C22 H22 Cl N O
• SMILES: c1ccc(cc1)CN1[C@@H]2[C@@H]3[C@@H](C1=O)Cc1c([C@@H]3CCC2)cc(cc1)Cl.c1ccc(cc1)CN1[C@H]2[C@H]3[C@H](C1=O)Cc1c([C@H]3CCC2)cc(cc1)Cl
• Title of publication: Rapid construction of five contiguous stereocenters in a multi-cascade reaction.
• Authors of publication: Hu, Yimin; Ouyang, Ying; Qu, Yuan; Hu, Qiong; Yao, Hao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 30
• Pages of publication: 4575 - 4577
• a: 9.402 ± 0.0014 Å
• b: 20.083 ± 0.003 Å
• c: 10.376 ± 0.002 Å
• α: 90°
• β: 114.161 ± 0.007°
• γ: 90°
• Cell volume: 1787.6 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• 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: 0.0852
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No