Information card for entry 7208607

Structure parameters

• Formula: C31 H25 Br F N O7
• Calculated formula: C31 H25 Br F N O7
• SMILES: Brc1ccc([C@H]2[C@@H]([C@@](OC3=C2C(=O)c2c(C3=O)cccc2)(Nc2ccc(F)cc2)C(=O)OCC)C(=O)OCC)cc1.Brc1ccc([C@@H]2[C@H]([C@](OC3=C2C(=O)c2c(C3=O)cccc2)(Nc2ccc(F)cc2)C(=O)OCC)C(=O)OCC)cc1
• Title of publication: An eco-friendly sequential catalyst- and solvent-free four-component stereoselective synthesis of novel 1,4-pyranonaphthoquinones
• Authors of publication: Devi Bala, Balasubramanian; Michael Rajesh, Stephen; Perumal, Subbu
• Journal of publication: Green Chemistry
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2484
• a: 10.8539 ± 0.0003 Å
• b: 11.5075 ± 0.0004 Å
• c: 12.5661 ± 0.0004 Å
• α: 97.508 ± 0.002°
• β: 102.88 ± 0.002°
• γ: 113.095 ± 0.002°
• Cell volume: 1365.14 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No