Information card for entry 1515227

Structure parameters

• Formula: C34 H31 Fe N2 O4 P
• Calculated formula: C34 H31 Fe N2 O4 P
• SMILES: [C@H]1([C@@H]([C@H]([C@H](C(=O)OC)N1)c1ccccc1)N(=O)=O)[c]12[c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)P(c1ccccc1)c1ccccc1
• Title of publication: Densely substituted unnatural l- and d-prolines as catalysts for highly enantioselective stereodivergent (3 + 2) cycloadditions and aldol reactions
• Authors of publication: Conde, Egoitz; Bello, Davide; de Cózar, Abel; Sánchez, Mirian; Vázquez, Miguel A.; Cossío, Fernando P.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 1486
• a: 7.0453 ± 0.0003 Å
• b: 24.2072 ± 0.0008 Å
• c: 9.1599 ± 0.0004 Å
• α: 90°
• β: 109.031 ± 0.003°
• γ: 90°
• Cell volume: 1476.81 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No