Information card for entry 1549280

Structure parameters

• Formula: C21.5 H19.5 Cl1.5 N O3
• Calculated formula: C21.5 H19.5 Cl1.5 N O3
• SMILES: [C@@H]1(c2c(cccc2)N=C2[C@]1(CC(=C2OC(=O)C)C)c1ccccc1)O.[C@H]1(c2ccccc2N=C2C(=C(C[C@]12c1ccccc1)C)OC(=O)C)O.C(Cl)(Cl)Cl
• Title of publication: Gold-catalyzed (4 + 2)-annulations between α-alkyl alkenylgold carbenes and benzisoxazoles with reactive alkyl groups.
• Authors of publication: Mokar, Bhanudas Dattatray; Jadhav, Prakash D.; Pandit, Y. B.; Liu, Rai-Shung
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 19
• Pages of publication: 4488 - 4492
• a: 11.282 ± 0.007 Å
• b: 11.457 ± 0.007 Å
• c: 14.934 ± 0.009 Å
• α: 84.071 ± 0.019°
• β: 88.539 ± 0.015°
• γ: 84.074 ± 0.013°
• Cell volume: 1910 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No