Information card for entry 7128812

Structure parameters

• Formula: C29 H26 O2
• Calculated formula: C29 H26 O2
• SMILES: O=C1c2c(c3c([C@H](OC)[C@]1(Cc1ccc(cc1)C)C)cccc3)c1c(cc2)cccc1.O=C1c2c(c3c([C@@H](OC)[C@@]1(Cc1ccc(cc1)C)C)cccc3)c1c(cc2)cccc1
• 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: 9.1696 ± 0.0005 Å
• b: 10.6774 ± 0.0007 Å
• c: 12.2477 ± 0.0007 Å
• α: 87.619 ± 0.005°
• β: 87.821 ± 0.004°
• γ: 72.126 ± 0.005°
• Cell volume: 1139.88 ± 0.12 ų
• Cell temperature: 298 ± 0.2 K
• Ambient diffraction temperature: 298 ± 0.2 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: 0.1208
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.2234
• Weighted residual factors for all reflections included in the refinement: 0.2854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No