Information card for entry 4021654

Structure parameters

• Chemical name: (1SR,2RS,3RS,3aSR,8aSR)-5,6,5,6-tetramethoxy-1,3-di(4-pyridyl)- 3a,8a-dihydrospiro{cyclopenta[a]indene-2,2(1H,3H)-indene}-1,8(3H)-dione
• Formula: C34 H32 N2 O7
• Calculated formula: C34 H30 N2 O7
• SMILES: O(c1c(OC)cc2c(c1)C(=O)[C@@H]1[C@H]2[C@H]([C@@]2([C@H]1c1ccncc1)C(=O)c1c(C2)cc(OC)c(OC)c1)c1ccncc1)C.O.O(c1c(OC)cc2c(c1)C(=O)[C@H]1[C@@H]2[C@@H]([C@]2([C@@H]1c1ccncc1)C(=O)c1c(C2)cc(OC)c(OC)c1)c1ccncc1)C.O
• 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: 9.519 ± 0.008 Å
• b: 11.715 ± 0.014 Å
• c: 14.964 ± 0.005 Å
• α: 104.5 ± 0.06°
• β: 106.22 ± 0.04°
• γ: 100.07 ± 0.09°
• Cell volume: 1497 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.6403
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 0.671
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No