Information card for entry 7226139

Structure parameters

• Formula: C17 H17 Cl N2 O
• Calculated formula: C17 H17 Cl N2 O
• SMILES: C1(CC(=NN1c1ccccc1)CCO)c1ccc(cc1)Cl
• Title of publication: A novel self-terminated Prins strategy for the synthesis of tetrahydropyran-4-one derivatives and their behavior in Fisher indole synthesis
• Authors of publication: Basireddy, Venkata Subba Reddy; Anjum, Rehana S.; Balasubramanian, Sridhar
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 5.479 ± 0.003 Å
• b: 7.926 ± 0.004 Å
• c: 18.296 ± 0.009 Å
• α: 78.658 ± 0.008°
• β: 86.196 ± 0.008°
• γ: 79.757 ± 0.008°
• Cell volume: 766.2 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1735
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No