Information card for entry 2221934

Structure parameters

• Chemical name: Methyl 5-ferrocenyl-5a-hydroxy-1-methyl-10-oxo-2,3,3a,4,5a,10-hexahydro- 1<i>H</i>-indeno[1,2:2',3']furo[3',4'-b]pyrrole-3a-carboxylate
• Formula: C26 H25 Fe N O5
• Calculated formula: C26 H25 Fe N O5
• SMILES: C1C[C@]2([C@@]3(C(=O)c4ccccc4[C@@]3(O[C@H]2[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]9[cH]8[cH]7[cH]23)O)N1C)C(=O)OC.C1C[C@@]2([C@]3(C(=O)c4ccccc4[C@]3(O[C@@H]2[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]9[cH]8[cH]7[cH]23)O)N1C)C(=O)OC
• Title of publication: Methyl 5-ferrocenyl-5a-hydroxy-1-methyl-10-oxo-2,3,3a,4,5a,10-hexahydro-1<i>H</i>-indeno[1,2:2',3']furo[3',4'-<i>b</i>]pyrrole-3a-carboxylate
• Authors of publication: Kamala, E. Theboral Sugi; Nirmala, S.; Sudha, L.; Kathiravan, S.; Raghunathan, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: m687 - m688
• a: 7.7292 ± 0.0002 Å
• b: 24.7713 ± 0.0007 Å
• c: 11.812 ± 0.0004 Å
• α: 90°
• β: 93.445 ± 0.001°
• γ: 90°
• Cell volume: 2257.47 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes