Information card for entry 7243449

Structure parameters

• Formula: C26 H29 Br O2
• Calculated formula: C26 H29 Br O2
• SMILES: Brc1c(cccc1COc1c(C)cc(cc1C)C)COc1c(cc(cc1C)C)C
• Title of publication: Trimerization and cyclization of reactive P-functionalities confined within OCO pincers
• Authors of publication: Chinen, Beatrice L.; Hyvl, Jakub; Brayton, Daniel F.; Riek, Matthew M.; Yoshida, Wesley Y.; Chapp, Timothy W.; Rheingold, Arnold L.; Cain, Matthew F.
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 46
• Pages of publication: 28602 - 28613
• a: 7.4093 ± 0.0013 Å
• b: 8.2707 ± 0.0014 Å
• c: 18.706 ± 0.003 Å
• α: 101.293 ± 0.004°
• β: 100.471 ± 0.005°
• γ: 94.032 ± 0.006°
• Cell volume: 1098.7 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No