Information card for entry 4115629

Structure parameters

• Formula: C50 H52 N4 O8
• Calculated formula: C50 H52 N4 O8
• SMILES: c1c(cccn1)COc1ccc(cc1N1C(=O)c2c3c(C1=O)ccc1C(=O)N(c4c(ccc(c4)C(C)(C)CC)OCc4cnccc4)C(=O)c(c31)cc2)C(C)(C)CC.CO.CO
• Title of publication: A Conformationally Programmable Ligand
• Authors of publication: Yong S. Chong; Mark D. Smith; Ken D. Shimizu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 7463 - 7464
• a: 14.2184 ± 0.0011 Å
• b: 20.7021 ± 0.0015 Å
• c: 7.5034 ± 0.0006 Å
• α: 90°
• β: 98.479 ± 0.002°
• γ: 90°
• Cell volume: 2184.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No