Information card for entry 7159153

Structure parameters

• Formula: C34 H26 Br N O5
• Calculated formula: C34 H26 Br N O5
• SMILES: Brc1ccc([C@H]2Oc3c([C@@H]4C(=C(O)\C=C\c5ccccc5)/C(=O)C[C@@H](c5ccccc5)[C@]24N(=O)=O)cccc3)cc1
• Title of publication: Regio- and stereoselective synthesis of functionalized tetrahydro-benzochromenes and hexahydrochromenochromenones <i>via</i> [4 + 2] annulation of curcumins with nitrochromenes.
• Authors of publication: Laha, Banamali; Suresh, Alati; Namboothiri, Irishi N. N.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 9
• Pages of publication: 1872 - 1877
• a: 10.6287 ± 0.0009 Å
• b: 11.9136 ± 0.0007 Å
• c: 12.2552 ± 0.0009 Å
• α: 90°
• β: 113.667 ± 0.01°
• γ: 90°
• Cell volume: 1421.3 ± 0.2 ų
• Cell temperature: 200 ± 16 K
• Ambient diffraction temperature: 200 ± 16 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No