Information card for entry 7208843

Structure parameters

• Formula: C27 H22 N2 O4
• Calculated formula: C27 H22 N2 O4
• SMILES: O=C1N(NC(=C1C(c1c(=O)oc2c(c1O)cccc2)c1ccc(cc1)C)C)c1ccccc1
• Title of publication: Design and synthesis of benzylpyrazolyl coumarin derivatives via a four-component reaction in water: investigation of the weak interactions accumulating in the crystal structure of a signified compound
• Authors of publication: Ghosh, Partha Pratim; Pal, Gargi; Paul, Sanjay; Das, Asish R.
• Journal of publication: Green Chemistry
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2691
• a: 17.188 ± 0.005 Å
• b: 14.671 ± 0.005 Å
• c: 17.44 ± 0.005 Å
• α: 90 ± 0.005°
• β: 93.406 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4390 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.167
• Residual factor for significantly intense reflections: 0.129
• Weighted residual factors for significantly intense reflections: 0.3723
• Weighted residual factors for all reflections included in the refinement: 0.3982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No