Information card for entry 1529282

Structure parameters

• Formula: C17 H13 Br O2
• Calculated formula: C17 H13 Br O2
• SMILES: Brc1cc2OC(/C=C/c3ccccc3)(C)C(=O)c2cc1
• Title of publication: Rh(III)-Catalyzed [4 + 1] Annulations of 2-Hydroxy- and 2-Aminobenzaldehydes with Allenes: A Simple Method toward 3-Coumaranones and 3-Indolinones.
• Authors of publication: Kuppusamy, Ramajayam; Gandeepan, Parthasarathy; Cheng, Chien-Hong
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3846 - 3849
• a: 29.2958 ± 0.0017 Å
• b: 6.1415 ± 0.0003 Å
• c: 15.5413 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2796.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No