Information card for entry 7055125

Structure parameters

• Formula: C21 H20 N2 O5
• Calculated formula: C21 H18 N2 O4
• SMILES: O1C2=C(C3(c4c1n[nH]c4C)C(=O)c1c(C3=O)cccc1)C(=O)CC(C2)(C)C
• Title of publication: Expeditious synthesis of functionalized tricyclic 4-spiro pyrano[2,3-c]pyrazoles in aqueous medium using dodecylbenzenesulphonic acid as a Brønsted acid‒surfactant-combined catalyst
• Authors of publication: Mukherjee, Prasun; Paul, Sanjay; Das, Asish R.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 12
• Pages of publication: 9480
• a: 11.332 ± 0.002 Å
• b: 9.1756 ± 0.0016 Å
• c: 17.706 ± 0.003 Å
• α: 90°
• β: 104.54 ± 0.006°
• γ: 90°
• Cell volume: 1782.1 ± 0.5 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: 0.0552
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No