Information card for entry 1548656

Structure parameters

• Formula: C192 H133 Ca2 O29 P4
• Calculated formula: C192 H133 Ca2 O29 P4
• SMILES: [Ca]([OH2])([OH2])(OP1(=[O][Ca](OP2(=O)Oc3c(cc4ccccc4c3c3c(O2)c(cc2ccccc32)c2c3ccccc3c3ccccc3c2)c2c3ccccc3c3ccccc3c2)([OH2])([OH2])([OH2])([OH2])[OH2])Oc2c(cc3ccccc3c2c2c(O1)c(cc1ccccc21)c1c2ccccc2c2ccccc2c1)c1c2ccccc2c2ccccc2c1)([OH2])(OP1(=O)Oc2c(cc3ccccc3c2c2c(O1)c(cc1ccccc21)c1c2ccccc2c2ccccc2c1)c1c2ccccc2c2ccccc2c1)([OH2])[OH2].P1(=O)(Oc2c(cc3ccccc3c2c2c(O1)c(cc1ccccc21)c1c2ccccc2c2ccccc2c1)c1c2ccccc2c2ccccc2c1)[O-].O.O.O
• Title of publication: Calcium(ii)-catalyzed enantioselective conjugate additions of amines.
• Authors of publication: Uno, Brice E.; Dicken, Rachel D.; Redfern, Louis R.; Stern, Charlotte M.; Krzywicki, Greg G.; Scheidt, Karl A.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1634 - 1639
• a: 13.7157 ± 0.0004 Å
• b: 21.388 ± 0.0007 Å
• c: 65.483 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19209.5 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No