Information card for entry 7055124

Structure parameters

• Formula: C18 H12 N2 O4
• Calculated formula: C18 H14 N2 O5
• SMILES: O1c2n[nH]c(c2C2(C(=O)c3c(C2=O)cccc3)C2=C1CCC2=O)C.O
• 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: 16.5569 ± 0.0008 Å
• b: 7.4472 ± 0.0004 Å
• c: 12.9479 ± 0.0007 Å
• α: 90°
• β: 99.196 ± 0.002°
• γ: 90°
• Cell volume: 1575.99 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No