Information card for entry 4115292

Structure parameters

• Formula: C23 H20 Cl2 O4
• Calculated formula: C23 H20 Cl2 O4
• SMILES: O1C(=O)[C@]2([C@H](C(=CC[C@H]2C1=O)C=C)c1ccc(O)cc1)c1ccccc1.C(Cl)Cl.O1C(=O)[C@@]2([C@@H](C(=CC[C@@H]2C1=O)C=C)c1ccc(O)cc1)c1ccccc1.C(Cl)Cl
• 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: 9.2454 ± 0.0005 Å
• b: 8.6672 ± 0.0004 Å
• c: 25.6417 ± 0.0015 Å
• α: 90°
• β: 95.526 ± 0.001°
• γ: 90°
• Cell volume: 2045.16 ± 0.19 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: 0.0769
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No