Information card for entry 4114934

Structure parameters

• Formula: C21 H33 N O3 Si
• Calculated formula: C21 H33 N O3 Si
• SMILES: O=C1Nc2c([C@@]3([C@H]1C[C@H]3CCCO[Si](C(C)(C)C)(C)C)OC)cccc2.O=C1Nc2c([C@]3([C@@H]1C[C@@H]3CCCO[Si](C(C)(C)C)(C)C)OC)cccc2
• Title of publication: Highly Enantioselective Intra- and Intermolecular [2 + 2] Photocycloaddition Reactions of 2-Quinolones Mediated by a Chiral Lactam Host: Host-Guest Interactions, Product Configuration, and the Origin of the Stereoselectivity in Solution
• Authors of publication: Thorsten Bach; Hermann Bergmann; Benjamin Grosch; Klaus Harms
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 7982 - 7990
• a: 7.665 ± 0.001 Å
• b: 11.644 ± 0.001 Å
• c: 12.606 ± 0.001 Å
• α: 98.57 ± 0.01°
• β: 105.09 ± 0.01°
• γ: 97.31 ± 0.01°
• Cell volume: 1057.8 ± 0.2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No