Information card for entry 7152607

Structure parameters

• Common name: ritmc01
• Formula: C15 H16 O4
• Calculated formula: C15 H16 O4
• SMILES: o1c(c(c(c1c1ccc(OC)cc1)C)C(=O)OC)C
• Title of publication: Highly selective synthesis of tetra-substituted furans and cyclopropenes: copper(i)-catalyzed formal cycloadditions of internal aryl alkynes and diazoacetates.
• Authors of publication: Swenson, Andrew K.; Higgins, Kate E.; Brewer, Matthew G.; Brennessel, William W.; Coleman, Michael G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 37
• Pages of publication: 7483 - 7486
• a: 9.1969 ± 0.001 Å
• b: 11.1313 ± 0.0012 Å
• c: 12.8767 ± 0.0014 Å
• α: 90°
• β: 100.477 ± 0.002°
• γ: 90°
• Cell volume: 1296.3 ± 0.2 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 3
• 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: 0.055
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No