Information card for entry 1554335

Structure parameters

• Formula: C34 H35 Cl2 Fe N3 O4
• Calculated formula: C34 H35 Cl2 Fe N3 O4
• SMILES: [Fe]12345678([cH]9[cH]3[c]2([C@@H]2[C@H]([C@H](O)[C@@]3([C@H](c%10ccccc%10)[C@H]2N(=O)=O)C(=O)N(N=C3C)c2ccc(cc2)C)C)[cH]6[cH]89)[cH]2[cH]5[cH]4[cH]1[cH]72.ClCCl
• 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: 12.0535 ± 0.0003 Å
• b: 12.0535 ± 0.0003 Å
• c: 43.8649 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6373 ± 0.3 ų
• Cell temperature: 139.05 ± 0.1 K
• Ambient diffraction temperature: 139.05 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No