Information card for entry 1503138

Structure parameters

• Formula: C23.5 H35 N O5.5 Si
• Calculated formula: C21 H29 N O5 Si
• SMILES: C1(C(=C[C@@]2([C@@H]3c4c(cccc4[C@H]([C@](C3)(C)O2)O[Si](C)(C)C)OC)O1)CCO)=N.C1(C(=C[C@]2([C@H]3c4c(cccc4[C@@H]([C@@](C3)(C)O2)O[Si](C)(C)C)OC)O1)CCO)=N
• Title of publication: Synthesis of the isoquinocycline-pyrrolopyrrole substructure.
• Authors of publication: Cordes, Jens; Harms, Klaus; Koert, Ulrich
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 17
• Pages of publication: 3808 - 3811
• a: 16.3448 ± 0.001 Å
• b: 7.0192 ± 0.0003 Å
• c: 23.9179 ± 0.0015 Å
• α: 90°
• β: 98.978 ± 0.005°
• γ: 90°
• Cell volume: 2710.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1153
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No