Information card for entry 1512239

Structure parameters

• Formula: C15 H13 Cl O
• Calculated formula: C15 H13 Cl O
• SMILES: C1(=CC2(C(=O)C1)CC2)C(=C)c1ccc(cc1)Cl
• Title of publication: Gold-Catalyzed Oxidative Cyclization of 4-Allenyl-1-ynes with 8-Methylquinoline Oxide.
• Authors of publication: Kawade, Rahul Kisan; Liu, Rai-Shung
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 4094 - 4097
• a: 11.1006 ± 0.0007 Å
• b: 9.0852 ± 0.0006 Å
• c: 12.0402 ± 0.0007 Å
• α: 90°
• β: 90.869 ± 0.001°
• γ: 90°
• Cell volume: 1214.13 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0419
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No