Information card for entry 1549278

Structure parameters

• Formula: C20 H19 N O
• Calculated formula: C20 H19 N O
• SMILES: [C@H]1(c2ccccc2N=C2C(=C(C)C[C@]12c1ccccc1)C)O.[C@@H]1(c2ccccc2N=C2C(=C(C)C[C@@]12c1ccccc1)C)O
• 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: 9.5578 ± 0.0012 Å
• b: 20.653 ± 0.002 Å
• c: 8.4644 ± 0.001 Å
• α: 90°
• β: 108.514 ± 0.006°
• γ: 90°
• Cell volume: 1584.4 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0953
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No