Information card for entry 7158534

Structure parameters

• Formula: C18 H17 Cl N2 O
• Calculated formula: C18 H17 Cl N2 O
• SMILES: Clc1cc(ccc1)C1=NC[C@@H]2[C@H](N1)[C@@H]1[C@H](C2=O)[C@H]2C[C@@H]1C=C2.Clc1cc(ccc1)C1=NC[C@H]2[C@@H](N1)[C@H]1[C@@H](C2=O)[C@@H]2C[C@H]1C=C2
• Title of publication: Regio- and stereoselective synthesis of functionalized and fused heterocycles from Morita-Baylis-Hillman adducts of dicyclopentadienone
• Authors of publication: Suresh, Alati; Lal, Sohan; Namboothiri, Irishi N.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 13.208 ± 0.002 Å
• b: 9.2277 ± 0.0012 Å
• c: 12.4378 ± 0.0019 Å
• α: 90°
• β: 98.905 ± 0.015°
• γ: 90°
• Cell volume: 1497.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1487
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No