Information card for entry 2206641

Structure parameters

• Chemical name: rac-(1R,1aR,4S,6aS)-Ethyl 4-carboxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate
• Formula: C14 H18 O4
• Calculated formula: C14 H18 O4
• SMILES: C1([C@@H]2CC3=C(CC(C3)C(=O)O)C[C@H]12)C(=O)OCC
• Title of publication: <i>rac</i>-(1<i>R</i>,1a<i>R</i>,4<i>S</i>,6a<i>S</i>)-Ethyl 4-carboxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[<i>f</i>]indene-1-carboxylate
• Authors of publication: Jones, Peter G.; Hopf, Henning; Hussain, Zakir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o3034 - o3035
• a: 21.075 ± 0.002 Å
• b: 7.4723 ± 0.0007 Å
• c: 8.2054 ± 0.0007 Å
• α: 90°
• β: 97.524 ± 0.002°
• γ: 90°
• Cell volume: 1281.1 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.78
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes