Information card for entry 4027477

Structure parameters

• Formula: C30 H30 N2 O4
• Calculated formula: C30 H30 N2 O4
• SMILES: O=c1oc2c(c(c1)c1ccccc1)c1c([nH]cc1CCNC(=O)OC(C)(C)C)cc2.c1ccccc1
• Title of publication: Catalytic Coupling of Arene C-H Bonds and Alkynes for the Synthesis of Coumarins: Substrate Scope and Application to the Development of Neuroimaging Agents
• Authors of publication: Paul A. Vadola; Dalibor Sames
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7804 - 7814
• a: 9.4174 ± 0.0004 Å
• b: 10.2417 ± 0.0004 Å
• c: 13.5578 ± 0.0004 Å
• α: 107.832 ± 0.001°
• β: 90.81°
• γ: 93.429 ± 0.001°
• Cell volume: 1241.88 ± 0.08 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0673
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No