Information card for entry 1507143

Structure parameters

• Formula: C35 H28 Cl3 N3 O5
• Calculated formula: C35 H26 Cl3 N3 O5
• SMILES: Clc1c(C2Oc3c4c(oc(=O)c3C=C2c2c3ccccc3ncc2)cc(N(C)C)cc4)c(=O)oc2c1ccc(N(C)C)c2.ClCCl
• Title of publication: One-Pot Synthesis of Pyranocoumarins via Microwave-Assisted Pseudo Multicomponent Reactions and Their Molecular Switching Properties.
• Authors of publication: Li, Kuan-Ting; Lin, Yong-Bo; Yang, Ding-Yah
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1190 - 1193
• a: 12.3607 ± 0.0006 Å
• b: 19.4377 ± 0.0006 Å
• c: 14.5501 ± 0.0006 Å
• α: 90°
• β: 114.803 ± 0.005°
• γ: 90°
• Cell volume: 3173.4 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• 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: 0.1362
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No