Information card for entry 7119263

Structure parameters

• Formula: C24 H16 N4 O
• Calculated formula: C24 H16 N4 O
• SMILES: O1[C@]2(C=C(c3ccccc3)[C@H](C(C#N)(C2(C#N)C#N)C#N)CC1)c1ccccc1.O1[C@@]2(C=C(c3ccccc3)[C@@H](C(C#N)(C2(C#N)C#N)C#N)CC1)c1ccccc1
• Title of publication: Accessing alternative reaction pathways of the intermolecular condensation between homo-propargyl alcohols and terminal alkynes through divergent gold catalysis.
• Authors of publication: Smith, Courtney A.; Motika, Stephen E.; Wojtas, Lukasz; Shi, Xiaodong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 15
• Pages of publication: 2315 - 2318
• a: 14.4429 ± 0.0004 Å
• b: 8.4127 ± 0.0002 Å
• c: 15.5871 ± 0.0004 Å
• α: 90°
• β: 100.53 ± 0.001°
• γ: 90°
• Cell volume: 1862 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.03 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: 0.0819
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No