Information card for entry 1554334

Structure parameters

• Formula: C34 H34 Cl3 Fe N3 O4
• Calculated formula: C34 H34 Cl3 Fe N3 O4
• SMILES: [Fe]12345678([c]9([cH]2[cH]3[cH]4[cH]19)[C@H]1[C@]2(C(=NN(C2=O)c2ccccc2)C)[C@@H](O)[C@@H]([C@@H](c2ccc(cc2)C)[C@@H]1N(=O)=O)C)[cH]1[cH]7[cH]5[cH]6[cH]81.ClC(Cl)Cl
• Title of publication: Application of organocatalysis in bioorganometallic chemistry: asymmetric synthesis of multifunctionalized spirocyclic pyrazolone–ferrocene hybrids as novel RalA inhibitors
• Authors of publication: Zhang, Yuehua; Wang, Chunting; Huang, Wei; Haruehanroengra, Phensinee; Peng, Cheng; Sheng, Jia; Han, Bo; He, Gu
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 14
• Pages of publication: 2229
• a: 9.5467 ± 0.0009 Å
• b: 13.5703 ± 0.0018 Å
• c: 26.06 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3376.1 ± 0.6 ų
• Cell temperature: 294.24 ± 0.1 K
• Ambient diffraction temperature: 294.24 ± 0.1 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: 0.079
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No