Information card for entry 7246293

Structure parameters

• Formula: C19 H17 N O3
• Calculated formula: C19 H17 N O3
• SMILES: O1C2=C(c3ccccc3CC2)[C@@H]([C@@H](N(=O)=O)C1)c1ccccc1.O1C2=C(c3ccccc3CC2)[C@H]([C@H](N(=O)=O)C1)c1ccccc1
• Title of publication: Synthesis of tetrahydrochromenes and dihydronaphthofurans via a cascade process of [3 + 3] and [3 + 2] annulation reactions: mechanistic insight for 6-endo-trig and 5-exo-trig cyclisation
• Authors of publication: Reddy, Yeruva Pavankumar; Srinivasadesikan, V.; Balamurugan, Rengarajan; Lin, M. C.; Anwar, Shaik
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 5796 - 5803
• a: 10.0111 ± 0.001 Å
• b: 11.7592 ± 0.0012 Å
• c: 13.097 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1541.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No