Information card for entry 7219055

Structure parameters

• Formula: C18 H12 Cl N O5
• Calculated formula: C18 H12 Cl N O5
• SMILES: Clc1c(cccc1)[C@@H]1c2c(OC[C@H]1N(=O)=O)c1c(oc2=O)cccc1.Clc1c(cccc1)[C@H]1c2c(OC[C@@H]1N(=O)=O)c1c(oc2=O)cccc1
• Title of publication: A remarkable solvent effect on the reaction of 4-hydroxycoumarin with (E)-3-aryl-2-nitroprop-2-enol: Facile synthesis of highly substituted furo/pyrano[3,2-c]chromenes
• Authors of publication: Samanta, Sampak; Singh, Shivendra; Srivastava, Anvita; Shaikh, Mobin M.
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 14.7809 ± 0.0009 Å
• b: 8.0602 ± 0.0003 Å
• c: 14.9746 ± 0.0008 Å
• α: 90°
• β: 116.158 ± 0.007°
• γ: 90°
• Cell volume: 1601.31 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0664
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No