Information card for entry 4036168

Structure parameters

• Formula: C27 H18 O
• Calculated formula: C27 H18 O
• SMILES: c1c2c(ccc1)Oc1ccccc1C12C(=C1c1ccccc1)c1ccccc1
• Title of publication: Reacting cyclopropenones with arynes: access to spirocyclic xanthene-cyclopropene motifs.
• Authors of publication: Wallbaum, Jan; Jones, Peter G.; Werz, Daniel B.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 7
• Pages of publication: 3730 - 3734
• a: 18.2665 ± 0.0013 Å
• b: 11.8338 ± 0.0007 Å
• c: 19.3611 ± 0.0014 Å
• α: 90°
• β: 113.875 ± 0.008°
• γ: 90°
• Cell volume: 3827 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0773
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No