Information card for entry 1506737

Structure parameters

• Common name: S-001-A
• Chemical name: S-001-A
• Formula: C10 H12 O4
• Calculated formula: C10 H12 O4
• SMILES: O=C1OC2(C1)CCC1(OC(=O)C1)CC2
• Title of publication: Amplification of asymmetric induction in sequential reactions of bis-diazoacetates catalyzed by chiral dirhodium(II) carboxamidates.
• Authors of publication: Doyle, Michael P.; Wang, Yuanhua; Ghorbani, Pejman; Bappert, Erhard
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 22
• Pages of publication: 5035 - 5038
• a: 8.4475 ± 0.0008 Å
• b: 5.4646 ± 0.0005 Å
• c: 10.2032 ± 0.0009 Å
• α: 90°
• β: 99.118 ± 0.002°
• γ: 90°
• Cell volume: 465.05 ± 0.07 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 3
• 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: 0.0394
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No