Information card for entry 1568219

Structure parameters

• Formula: C27 H22 N2 O
• Calculated formula: C27 H22 N2 O
• SMILES: O=C(Nc1c2ncccc2ccc1)[C@H]1[C@@H](C(=C)/C=C/c2c3c(ccc2)cccc3)C1.O=C(Nc1c2ncccc2ccc1)[C@@H]1[C@H](C(=C)/C=C/c2c3c(ccc2)cccc3)C1
• Title of publication: Pd(ii)-catalyzed β- and γ-C-(sp³)-H dienylation with allenyl acetates.
• Authors of publication: Shukla, Rahul K.; Nair, Akshay M.; Volla, Chandra M. R.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 955 - 962
• a: 17.933 ± 0.004 Å
• b: 5.7655 ± 0.0013 Å
• c: 20.387 ± 0.004 Å
• α: 90°
• β: 93.694 ± 0.019°
• γ: 90°
• Cell volume: 2103.5 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.2383
• Residual factor for significantly intense reflections: 0.1125
• Weighted residual factors for significantly intense reflections: 0.2548
• Weighted residual factors for all reflections included in the refinement: 0.3469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No