Information card for entry 4114933

Structure parameters

• Formula: C25 H33 N O4
• Calculated formula: C25 H33 N O4
• SMILES: N1(C(=O)[C@H]2C[C@@H]3CCCO[C@]23c2ccccc12)C(=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C
• 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: 9.416 ± 0.002 Å
• b: 9.416 ± 0.002 Å
• c: 51.331 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4551.1 ± 1.8 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No