Information card for entry 1515226

Structure parameters

• Formula: C35 H33 Fe N2 O4.41 P
• Calculated formula: C35 H33 Fe N2 O4.408 P
• SMILES: [C@H]1([C@@H]([C@H]([C@@H](C(=O)OC)N1C)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(c2ccccc2)(c2ccccc2)=O
• 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: 8.45 ± 0.0006 Å
• b: 11.0814 ± 0.0007 Å
• c: 32.443 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3037.9 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0796
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No