Information card for entry 7110025

Structure parameters

• Formula: C29 H26 N2 O5
• Calculated formula: C29 H26 N2 O5
• SMILES: c1(ccccc1)n1c2c(c(C)n1)[C@@H]1[C@@]([C@@H](c3ccccc3OC)O2)(C(=O)OC)COc2c1cccc2.c1(ccccc1)n1c2c(c(C)n1)[C@H]1[C@]([C@H](c3ccccc3OC)O2)(C(=O)OC)COc2c1cccc2
• 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: 12.7564 ± 0.0007 Å
• b: 11.6471 ± 0.0007 Å
• c: 16.8758 ± 0.0007 Å
• α: 90°
• β: 106.642 ± 0.003°
• γ: 90°
• Cell volume: 2402.3 ± 0.2 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: 0.0784
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No