Information card for entry 7110024

Structure parameters

• Formula: C28 H23 N3 O2
• Calculated formula: C28 H23 N3 O2
• SMILES: c1cccc2c1OC[C@]1([C@@H]2c2c(n(c3ccccc3)nc2C)O[C@@H]1c1ccc(cc1)C)C#N
• Title of publication: A multicomponent cascade reaction for the synthesis of novel chromenopyranpyrazole scaffolds
• Authors of publication: Manickam Bakthadoss; Damodharan Kannan; Raman Selvakumar
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10947
• a: 11.136 ± 0.009 Å
• b: 6.875 ± 0.006 Å
• c: 15.243 ± 0.012 Å
• α: 90°
• β: 104.49 ± 0.019°
• γ: 90°
• Cell volume: 1129.9 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No