Information card for entry 4032527

Structure parameters

• Formula: C53 H49 N O3
• Calculated formula: C53 H49 N O3
• SMILES: O=c1n(c(c(c2cc(cc(c2)C)C)c2c1COc1c2cccc1)c1cc(cc(c1)C)C)c1c(/C(=C/c2cc(cc(c2)C)C)c2cc(cc(c2)C)C)cc(OC)cc1
• Title of publication: Ruthenium-Catalyzed Oxidative Annulation and Hydroarylation of Chromene-3-carboxamides with Alkynes via Double C-H Functionalization.
• Authors of publication: Tulichala, R. N. Prasad; Shankar, Mallepalli; Swamy, K. C. Kumara
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 10
• Pages of publication: 5068 - 5079
• a: 11.3 ± 0.002 Å
• b: 23.294 ± 0.006 Å
• c: 16.578 ± 0.004 Å
• α: 90°
• β: 94.778 ± 0.008°
• γ: 90°
• Cell volume: 4348.5 ± 1.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1145
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No