Information card for entry 7055126

Structure parameters

• Formula: C24 H19 N3 O3
• Calculated formula: C24 H19 N3 O3
• SMILES: O=C1Nc2c(C31c1c(OC4=C3C(=O)CCC4)n(nc1C)c1ccccc1)cccc2
• 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: 8.6306 ± 0.0009 Å
• b: 10.7523 ± 0.0012 Å
• c: 11.2579 ± 0.0013 Å
• α: 98.521 ± 0.005°
• β: 97.359 ± 0.005°
• γ: 107.517 ± 0.004°
• Cell volume: 968.62 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1346
• Residual factor for significantly intense reflections: 0.1194
• Weighted residual factors for significantly intense reflections: 0.4014
• Weighted residual factors for all reflections included in the refinement: 0.4097
• 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