Information card for entry 2201661

Structure parameters

• Chemical name: (1R,3R,4S)-8-phenylmenthyl(8S,9S)-8-ferrocenyl-6- methyl-1,4-dithia-6-azaspiro[4,4]nonan-9-carboxylate.
• Formula: C34 H43 Fe N O2 S2
• Calculated formula: C34 H43 Fe N O2 S2
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23[C@@H]3[C@H](C4(SCCS4)N(C)C3)C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)(c3ccccc3)C
• Title of publication: (1<i>R</i>,3<i>R</i>,4<i>S</i>)-8-Phenylmenthyl (8<i>S</i>,9<i>S</i>)-8-ferrocenyl-6-methyl-1,4-dithia-6-azaspiro[4,4]nonane-9-carboxylate
• Authors of publication: García-Granda, Santiago; Fernández-Rodríguez, Manuel A.; Aguilar, Enrique; Fernández-Marí, Félix
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: m502 - m503
• a: 8.679 ± 0.008 Å
• b: 14.784 ± 0.004 Å
• c: 23.593 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3027 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0684
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes