Information card for entry 4021656

Structure parameters

• Chemical name: (1RS,2RS,3SR,3aSR,8aSR)-1,3-di(2-pyridyl)-3a,8a- dihydrospiro{cyclopenta[a]indene- 2,2(1H,3H)-indene}-1,8(3H)-dione
• Formula: C30 H22 N2 O2
• Calculated formula: C30 H22 N2 O2
• SMILES: O=C1c2ccccc2C[C@@]21[C@H]([C@H]1[C@@H]([C@H]2c2ncccc2)C(=O)c2c1cccc2)c1ccccn1.O=C1c2ccccc2C[C@]21[C@@H]([C@@H]1[C@H]([C@@H]2c2ncccc2)C(=O)c2c1cccc2)c1ccccn1
• 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: 20.518 ± 0.006 Å
• b: 14.615 ± 0.005 Å
• c: 15.355 ± 0.007 Å
• α: 90°
• β: 103.29 ± 0.02°
• γ: 90°
• Cell volume: 4481 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.2293
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 0.769
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No