Information card for entry 1569886

Structure parameters

• Chemical name: (1R,2R,3R,4R,5R)-trimethyl bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylate
• Formula: C14 H18 O6
• Calculated formula: C14 H18 O6
• SMILES: COC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2C=C[C@@H]1[C@@H](C2)C(=O)OC.COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@H]2C=C[C@H]1[C@H](C2)C(=O)OC
• Title of publication: Understanding structure–activity relationships: iron(ii) complexes of “Legacy Guanidines” as catalysts for the synthesis of polylactide
• Authors of publication: Conrads, Christian; Burkart, Lisa; Soerensen, Sven; Noichl, Sandra; Kara, Yasemin; Heck, Joshua; Hoffmann, Alexander; Herres-Pawlis, Sonja
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 6006 - 6021
• a: 6.158 ± 0.004 Å
• b: 10.149 ± 0.007 Å
• c: 11.482 ± 0.007 Å
• α: 76.503 ± 0.017°
• β: 79.869 ± 0.018°
• γ: 89.31 ± 0.02°
• Cell volume: 686.6 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1887
• Residual factor for significantly intense reflections: 0.1463
• Weighted residual factors for significantly intense reflections: 0.3893
• Weighted residual factors for all reflections included in the refinement: 0.4118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No