Information card for entry 1503139

Structure parameters

• Formula: C31 H40 N2 O5 S Si
• Calculated formula: C31 H40 N2 O5 S Si
• SMILES: c1(cccc2[C@H]([C@]3(C[C@@H](c12)[C@@]1(C=C2CCN(C2=N1)S(=O)(=O)c1ccc(cc1)C)O3)C)O[Si](C)(C)C(C)(C)C)OC.c1(cccc2[C@@H]([C@@]3(C[C@H](c12)[C@]1(C=C2CCN(C2=N1)S(=O)(=O)c1ccc(cc1)C)O3)C)O[Si](C)(C)C(C)(C)C)OC
• 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: 35.8162 ± 0.0015 Å
• b: 35.8162 ± 0.0015 Å
• c: 12.6101 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14009 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.742
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No