Information card for entry 7051209

Structure parameters

• Chemical name: 2,3,7-Triphenylcyclopenta[c]pyran
• Formula: C26 H18 O
• Calculated formula: C26 H18 O
• SMILES: o1c(c2cccc2c(c1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Serendipitous, one-pot formation of 2,3,7-triphenylcyclopenta[c]pyran from 1,2-diphenylethanedione (“benzil”) and cyclopentadiene
• Authors of publication: Banciu, Mircea D.; Castellano, Eduardo E.; Ellena, Javier; Haiduc, Ionel; Draghici, Constantin; Balaban, Alexandru T.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 11
• Pages of publication: 1472
• a: 8.213 ± 0.0004 Å
• b: 9.912 ± 0.0004 Å
• c: 11.531 ± 0.0005 Å
• α: 98.303 ± 0.002°
• β: 94.06 ± 0.003°
• γ: 96.414 ± 0.002°
• Cell volume: 919.44 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0671
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No