Information card for entry 7129512

Structure parameters

• Formula: C23 H17 Cl2 N3 O
• Calculated formula: C23 H17 Cl2 N3 O
• SMILES: Clc1cc2[C@H]3[C@@H]([C@@](c2c(Cl)c1)(C)/N=N/c1ncccc1)[C@H]1O[C@@H]3c2c1cccc2.Clc1cc2[C@@H]3[C@H]([C@](c2c(Cl)c1)(C)/N=N/c1ncccc1)[C@@H]1O[C@H]3c2c1cccc2
• Title of publication: Cobalt-catalyzed highly diastereoselective [3 + 2] carboannulation reactions: facile access to substituted indane derivatives
• Authors of publication: Dey, Arnab; Singh, Anurag; Volla, Chandra M. R.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.5063 ± 0.0007 Å
• b: 12.2058 ± 0.0009 Å
• c: 17.4137 ± 0.0013 Å
• α: 90°
• β: 102.384 ± 0.007°
• γ: 90°
• Cell volume: 1973.5 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.1153
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.2059
• Weighted residual factors for all reflections included in the refinement: 0.2686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No