Information card for entry 4032525

Structure parameters

• Formula: C27 H23 N O3
• Calculated formula: C27 H23 N O3
• SMILES: O1c2c(c3c(c(n(c4ccc(OC)cc4)c(=O)c3C1)c1ccccc1)CC)cccc2
• 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: 11.1487 ± 0.0005 Å
• b: 13.6771 ± 0.0007 Å
• c: 15.266 ± 0.0007 Å
• α: 71.218 ± 0.002°
• β: 75.407 ± 0.002°
• γ: 73.308 ± 0.002°
• Cell volume: 2078.07 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1112
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No