Information card for entry 7128811

Structure parameters

• Formula: C26 H18 O2
• Calculated formula: C26 H18 O2
• SMILES: O=C1c2c(c3c(C(O)C\1=C/c1c4ccccc4ccc1)cccc3)cccc2
• Title of publication: Annulative Morita-Baylis-Hillman reaction to synthesise chiral dibenzocycloheptanes.
• Authors of publication: Mondal, Atanu; Shivangi, ?; Tung, Pinku; Wagulde, Siddhant V.; Ramasastry, S. S. V.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 73
• Pages of publication: 9260 - 9263
• a: 8.3826 ± 0.0015 Å
• b: 12.595 ± 0.002 Å
• c: 17.554 ± 0.003 Å
• α: 90°
• β: 95.527 ± 0.016°
• γ: 90°
• Cell volume: 1844.7 ± 0.5 ų
• Cell temperature: 298 ± 0.02 K
• Ambient diffraction temperature: 298 ± 0.02 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: 0.1497
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2132
• Weighted residual factors for all reflections included in the refinement: 0.2842
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No