Information card for entry 4115289

Structure parameters

• Formula: C24 H26 N2 O4
• Calculated formula: C24 H26 N2 O4
• SMILES: O=C1N(C(=O)[C@H]2[C@@H]1[C@H](C1=CC[C@H]3[C@@H]([C@@H]1C2)C(=O)N(C3=O)CC)c1ccccc1)CC.O=C1N(C(=O)[C@@H]2[C@H]1[C@@H](C1=CC[C@@H]3[C@H]([C@H]1C2)C(=O)N(C3=O)CC)c1ccccc1)CC
• Title of publication: Skeletal Diversity via a Branched Pathway: Efficient Synthesis of 29400 Discrete, Polycyclic Compounds and Their Arraying into Stock Solutions
• Authors of publication: Ohyun Kwon; Seung Bum Park; Stuart L. Schreiber
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 13402 - 13404
• a: 11.4789 ± 0.0006 Å
• b: 11.1983 ± 0.0005 Å
• c: 16.7409 ± 0.0008 Å
• α: 90°
• β: 106.559 ± 0.001°
• γ: 90°
• Cell volume: 2062.7 ± 0.17 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• 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: 0.0495
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No