Information card for entry 4021655

Structure parameters

• Chemical name: (1SR,2RS,3RS,3aSR,8aSR)-5,6,5,6-tetramethoxy-1,3-diphenyl- 3a,8a-dihydrospiro{cyclopenta[a]indene-2,2(1H,3H)indene}-1,8(3H)-dione
• Formula: C36 H32 O6
• Calculated formula: C36 H32 O6
• SMILES: O(c1cc2c(cc1OC)C[C@@]1(C2=O)[C@H]([C@H]2[C@@H]([C@H]1c1ccccc1)C(=O)c1c2cc(OC)c(OC)c1)c1ccccc1)C.O(c1cc2c(cc1OC)C[C@]1(C2=O)[C@@H]([C@@H]2[C@H]([C@@H]1c1ccccc1)C(=O)c1c2cc(OC)c(OC)c1)c1ccccc1)C
• Title of publication: Highly Diastereoselective One-Pot Synthesis of Spiro{cyclopenta[a]indene-2,2'-indene}diones from 1-Indanones and Aromatic Aldehydes
• Authors of publication: Pelayo Camps; Luis R. Domingo; Xavier Formosa; Carles Galdeano; Diana González; Diego Muñoz-Torrero; Sílvia Segalés; Mercè Font-Bardia; Xavier Solans
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3464 - 3471
• a: 11.904 ± 0.005 Å
• b: 21.892 ± 0.011 Å
• c: 11.857 ± 0.008 Å
• α: 90°
• β: 106.53 ± 0.03°
• γ: 90°
• Cell volume: 2962 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.3089
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 0.811
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No