Information card for entry 4519239

Structure parameters

• Formula: C23 H20 N2 O2
• Calculated formula: C23 H20 N2 O2
• SMILES: O1c2c(C=C(C31C(=O)N(c1c3cccc1)C)C)c1cc(NC)ccc1cc2
• Title of publication: Pd-Catalyzed Formal [3 + 3] Heteroannulation of Allylic gem-Diacetates: Synthesis of Chromene-Based Natural Products and Exploration of Photochromic Properties
• Authors of publication: Kumar, Prashant; Kumar, Pravesh; Venkataramani, Sugumar; Ramasastry, S. S. V.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 963 - 970
• a: 11.2619 ± 0.0006 Å
• b: 12.7827 ± 0.0009 Å
• c: 13.9681 ± 0.0008 Å
• α: 97.941 ± 0.005°
• β: 98.176 ± 0.004°
• γ: 110.026 ± 0.006°
• Cell volume: 1831.9 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.1945
• Residual factor for significantly intense reflections: 0.1148
• Weighted residual factors for significantly intense reflections: 0.2808
• Weighted residual factors for all reflections included in the refinement: 0.3399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.5683
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No