Information card for entry 7117894

Structure parameters

• Formula: C25 H17 N O
• Calculated formula: C25 H17 N O
• SMILES: O=Cc1c2c(n(/C(=C\c3ccccc3)C#Cc3ccccc3)c1)cccc2
• Title of publication: N-Substitution dependent stereoselectivity switch in palladium catalyzed hydroalkynylation of ynamides: a regio and stereoselective synthesis of ynenamides.
• Authors of publication: Dwivedi, Vikas; Hari Babu, Madala; Kant, Ruchir; Sridhar Reddy, Maddi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 81
• Pages of publication: 14996 - 14999
• a: 6.4707 ± 0.0011 Å
• b: 11.8959 ± 0.0019 Å
• c: 12.415 ± 0.002 Å
• α: 76.422 ± 0.006°
• β: 87.715 ± 0.008°
• γ: 74.476 ± 0.006°
• Cell volume: 894.8 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No